Notice of Pre-AIA or AIA Status
The present application, filed on or after March 16, 2013, is being examined under the first inventor to file provisions of the AIA .
Status of the Claims
Claims 1-20 are currently pending and under exam herein.
Claims 1-20 are rejected.
Drawings
The Drawings filed on 08/29/2023 were considered.
Information Disclosure Statement
The information disclosure statement (IDS) submitted on 08/29/2023 is in compliance with the provisions of 37 CFR 1.97. Accordingly, the information disclosure statement has been considered by the examiner.
Claim Rejections - 35 USC § 101
35 U.S.C. 101 reads as follows:
Whoever invents or discovers any new and useful process, machine, manufacture, or composition of matter, or any new and useful improvement thereof, may obtain a patent therefor, subject to the conditions and requirements of this title.
Claims 1-20 are rejected under 35 U.S.C. 101 because the claimed invention is directed to an abstract idea without significantly more. The claims recite: (a) mathematical concepts, (e.g., mathematical relationships, formulas or equations, mathematical calculations); and (b) mental processes, i.e., concepts performed in the human mind, (e.g., observation, evaluation, judgement, opinion).
Subject matter eligibility evaluation in accordance with MPEP 2106:
Eligibility Step 1: Claims 1-20 are directed to a system and method for predicting monomeric head and tail positions in polymerization and retrosynthesis
[Step 1: YES]
Eligibility Step 2A: First it is determined in Prong One whether a claim recites a judicial exception, and if
so, then it is determined in Prong Two whether the recited judicial exception is integrated into a
practical application of that exception.
Eligibility Step 2A Prong One: In determining whether a claim is directed to a judicial exception,
examination is performed that analyzes whether the claim recites a judicial exception, i.e., whether a
law of nature, natural phenomenon, or abstract idea is set forth or described in the claim.
Independent claim 1 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
generating a quantum mechanics tool based on the simplified molecular input line entry; (mental process, mathematical concept)
extracting an atomic population of a monomer using the quantum mechanics tool; (mental process, mathematical concept)
identifying a functional group of the monomer; (mental process)
determining a polymerization site based on the atomic population of the monomer and the functional group; and assigning a head and a tail of the polymerization site of the monomer. (mental process)
Dependent claim 3 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
further comprising determining the monomer based on the input by comparing a product and a reactant of the polymerization reaction (mental process, mathematical concept)
Dependent claim 4 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
further comprising determining a nucleophilicity index of each atom of the monomer using the atomic population of the monomer. (mental process, mathematical concept)
Dependent claim 5 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
further comprising identifying a plurality of functional groups of the monomer. (mental process, mathematical concept)
Dependent claim 6 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
further comprising ranking the functional groups based on the nucleophilicity index of each functional group. (mental process, mathematical concept)
Dependent claim 7 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
further comprising obtaining a functional group from a pattern dictionary and identifying the functional group of the monomer based on the pattern dictionary. (mental process)
Dependent claim 8 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
wherein the pattern dictionary comprises a plurality of polymerization classes. (mental process)
Dependent claim 9 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
wherein the polymerization classes comprise a vinyl polymerization or polyamide polymerization. (mental process)
Dependent claim 10 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
further comprising: identifying a nucleophile of the polymerization site; identifying an electrophile of the polymerization site; and assigning the head and tail of the polymerization site based on the nucleophile and the electrophile, wherein the nucleophile is the head and the electrophile is the tail. (mental process)
Dependent claim 11 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
generate a quantum mechanics tool based on the simplified molecular input line entry; (mental process, mathematical concept)
extract an atomic population of a monomer using the quantum mechanics tool; (mental process, mathematical concept)
identify a functional group of the monomer (mental process, mathematical concept);
determine a polymerization site based on the atomic population of the monomer and the functional group; (mental process, mathematical concept)
and assign a head and tail of the polymerization site of the monomer. (mental process, mathematical concept)
Dependent claim 13 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
wherein the server is further configured to determine a nucleophilicity index of each atom of the monomer using the atomic population of the monomer. (mental process)
Dependent claim 14 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
wherein the server is further configured to identify a plurality of functional groups of the monomer. (mental process)
Dependent claim 15 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
wherein the server is further configured to rank the functional groups based on the nucleophilicity index of each functional group (mental process)
Dependent claim 16 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
wherein the server is further configured to: obtain a functional group from a pattern dictionary; and identify the functional group of the monomer based on the pattern dictionary. (mental process)
Dependent claim 17 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
generate a quantum mechanics tool based on the simplified molecular input line entry; (mathematical concept)
extract an atomic population of a monomer using the quantum mechanics tool (mathematical concept)
identify a functional group of the monomer; (mental process)
determine a polymerization site based on the atomic population of the monomer and the functional group; and assign a head and a tail of the polymerization site of the monomer. (mental process)
Dependent claim 19 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
wherein the computer-readable program code is further executable to: determine a nucleophilicity index of each atom of the monomer using the atomic population of the monomer; identify a plurality of functional groups of the monomer; and rank the functional groups based on the nucleophilicity index of each functional group. (mental process)
Dependent claim 20 recites the following steps which fall within the mental processes and/or mathematical concepts groupings of abstract ideas:
wherein the computer-readable program code is further executable to: obtain a functional group from a pattern dictionary; and identify the functional group of the monomer based on the pattern dictionary (mental process)
The abstract ideas recited in the claims are evaluated under the broadest reasonable interpretation (BRI) of the claim limitations when read in light of and consistent with the specification. As noted in the foregoing section, the claims are determined to contain limitations that can practically be performed in the human mind with the aid of a pencil and paper, and therefore recite judicial exceptions from the mental process grouping of abstract ideas. Additionally, the recited limitations that are identified as judicial exceptions from the mathematical concepts grouping of abstract ideas are abstract ideas irrespective of whether or not the limitations are practical to perform in the human mind.
Therefore, claims 1-20 recite an abstract idea as the dependent claims will inherit the abstract ideas from the independent claims.
[Step 2A Prong One: YES]
Eligibility Step 2A Prong Two: In determining whether a claim is directed to a judicial exception, further
examination is performed that analyzes if the claim recites additional elements that when examined as a
whole integrates the judicial exception(s) into a practical application (MPEP 2106.04(d)). A claim that
integrates a judicial exception into a practical application will apply, rely on, or use the judicial exception
in a manner that imposes a meaningful limit on the judicial exception. The claimed additional elements
are analyzed to determine if the abstract idea is integrated into a practical application (MPEP
2106.04(d)(I); MPEP 2106.05(a-h)). If the claim contains no additional elements beyond the abstract
idea, the claim fails to integrate the abstract idea into a practical application (MPEP 2106.04(d)(III)).
The judicial exceptions identified in Eligibility Step 2A Prong One are not integrated into a practical application because of the reasons noted below.
The additional element in independent claim 1 includes:
A computer implemented method comprising:
obtaining an input, wherein the input comprises a simplified molecular input line entry;
The additional element in dependent claim 2 includes:
wherein the input comprises a polymerization reaction.
The additional element in dependent claim 11 includes:
A system, comprising: a computer; a polymerization dataset; a network; and a server, wherein the server is configured to:
obtain an input, wherein the input comprises a simplified molecular input line entry
The additional element in dependent claim 12 includes:
wherein the input is a polymerization reaction and the server is further configured to determine a monomer based on the input by comparing a product and a reactant of the polymerization reaction.
The additional element in dependent claim 17 includes:
A computer program product for assigning a head and tail of a monomer, the computer program product comprising: a computer-readable storage medium having computer-readable program code embodied therewith, the computer-readable program code executable by one or more computer processors to:
obtain an input, wherein the input comprises a simplified molecular input line entry
The additional element in dependent claim 18 includes:
wherein the input is a polymerization reaction and the computer-readable program code is further executable to determine the monomer based on the input by comparing a product and a reactant of the polymerization reaction.
The additional elements of obtaining an input, wherein the input comprises a simplified molecular input line entry (Claim 1), wherein the input comprises a polymerization reaction (Claim 2), obtain an input, wherein the input comprises a simplified molecular input line entry (Claim 11), wherein the input is a polymerization reaction and the server is further configured to determine a monomer based on the input by comparing a product and a reactant of the polymerization reaction (Claim 12), obtain an input, wherein the input comprises a simplified molecular input line entry (Claim 17), wherein the input is a polymerization reaction and the computer-readable program code is further executable to determine the monomer based on the input by comparing a product and a reactant of the polymerization reaction (Claim 18) are insignificant extra-solution activity that are part of the data gathering process used in the recited judicial exceptions (see MPEP 2106.05(g)).
The additional elements of a computer implemented method comprising (Claim 1), a system, comprising: a computer; a polymerization dataset; a network; and a server, wherein the server is configured to (Claim 11), A computer program product for assigning a head and tail of a monomer, the computer program product comprising: a computer-readable storage medium having computer-readable program code embodied therewith, the computer-readable program code executable by one or more computer processors to (claim 17) fail to integrate a judicial exception into a practical application merely reciting the words "apply it" (or an equivalent) with the judicial exception, or merely including instructions to implement an abstract idea on a computer, or merely using a computer as a tool to perform an abstract idea, as discussed in MPEP § 2106.05(f).
Thus, the additionally recited elements merely invoke a computer as a tool, and/or amount to insignificant extra-solution data gathering activity, and as such, when all limitations in claims 1-20 have been considered as a whole, the claims are deemed to not recite any additional elements that would integrate a judicial exception into a practical application, and therefore claims 1-20 are directed to an abstract idea (MPEP 2106.04(d)).
[Step 2A Prong Two: NO]
Eligibility Step 2B: Because the claims recite an abstract idea, and do not integrate that abstract idea into a practical application, the claims are probed for a specific inventive concept. The judicial exception alone cannot provide that inventive concept or practical application (MPEP 2106.05). Identifying whether the additional elements beyond the abstract idea amount to such an inventive concept requires considering the additional elements individually and in combination to determine if they amount to significantly more than the judicial exception (MPEP 2106.05A i-vi).
The claims do not include any additional elements that are sufficient to amount to significantly more than the judicial exception(s) because of the reasons noted below.
The additional elements recited in claims 1-20 are identified above, and carried over from Step 2A: Prong Two along with their conclusions for analysis at Step 2B. Any additional element or combination of elements that was considered to be insignificant extra-solution activity at Step 2A: Prong Two was re-evaluated at Step 2B, because if such re-evaluation finds that the element is unconventional or otherwise more than what is well-understood, routine, conventional activity in the field, this finding may indicate that the additional element is no longer considered to be insignificant; and all additional elements and combination of elements were evaluated to determine whether any additional elements or combination of elements are other than what is well-understood, routine, conventional activity in the field, or simply append well-understood, routine, conventional activities previously known to the industry, specified at a high level of generality, to the judicial exception, per MPEP 2106.05(d).
The additional elements of obtaining an input, wherein the input comprises a simplified molecular input line entry (Claim 1), wherein the input comprises a polymerization reaction (Claim 2), obtain an input, wherein the input comprises a simplified molecular input line entry (Claim 11), wherein the input is a polymerization reaction and the server is further configured to determine a monomer based on the input by comparing a product and a reactant of the polymerization reaction (Claim 12), obtain an input, wherein the input comprises a simplified molecular input line entry (Claim 17), wherein the input is a polymerization reaction and the computer-readable program code is further executable to determine the monomer based on the input by comparing a product and a reactant of the polymerization reaction (Claim 18) are conventional and part of the data gathering process used in the recited judicial exceptions (see MPEP 2106.05(g)). Evidence for conventionality is shown by Sahu et al. (Sahu, H.; Shen, K.-H.; Montoya, J. H.; Tran, H.; Ramprasad, R. Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer Geometries. Journal of Chemical Theory and Computation 2022, 18 (4), 2737–2748.) and Nolan et al (m2p (Monomers to Polymers), 2020, Wilson Nolan) which both use smiles as input.
The additional elements of a computer implemented method comprising (Claim 1), a system, comprising: a computer; a polymerization dataset; a network; and a server, wherein the server is configured to (Claim 11), A computer program product for assigning a head and tail of a monomer, the computer program product comprising: a computer-readable storage medium having computer-readable program code embodied therewith, the computer-readable program code executable by one or more computer processors to (claim 17) are conventional fail to integrate a judicial exception into a practical application merely reciting the words "apply it" (or an equivalent) with the judicial exception, or merely including instructions to implement an abstract idea on a computer, or merely using a computer as a tool to perform an abstract idea, as discussed in MPEP § 2106.05(f).
When taken alone, all additional elements in claims 1-20 do not amount to significantly more than the above-identified judicial exception(s). Even when evaluated as a combination, the additional elements fail to transform the exception(s) into a patent-eligible application of that exception. Thus, claims 1-20 are deemed to not contribute an inventive concept, i.e., amount to significantly more than the judicial exception(s) (MPEP 2106.05(II)).
[Step 2B: NO]
Claim Rejections - 35 USC § 103
In the event the determination of the status of the application as subject to AIA 35 U.S.C. 102 and 103 (or as subject to pre-AIA 35 U.S.C. 102 and 103) is incorrect, any correction of the statutory basis (i.e., changing from AIA to pre-AIA ) for the rejection will not be considered a new ground of rejection if the prior art relied upon, and the rationale supporting the rejection, would be the same under either status.
The following is a quotation of 35 U.S.C. 103 which forms the basis for all obviousness rejections set forth in this Office action:
A patent for a claimed invention may not be obtained, notwithstanding that the claimed invention is not identically disclosed as set forth in section 102, if the differences between the claimed invention and the prior art are such that the claimed invention as a whole would have been obvious before the effective filing date of the claimed invention to a person having ordinary skill in the art to which the claimed invention pertains. Patentability shall not be negated by the manner in which the invention was made.
The factual inquiries for establishing a background for determining obviousness under 35 U.S.C. 103 are summarized as follows:
1. Determining the scope and contents of the prior art.
2. Ascertaining the differences between the prior art and the claims at issue.
3. Resolving the level of ordinary skill in the pertinent art.
4. Considering objective evidence present in the application indicating obviousness or nonobviousness.
This application currently names joint inventors. In considering patentability of the claims the examiner presumes that the subject matter of the various claims was commonly owned as of the effective filing date of the claimed invention(s) absent any evidence to the contrary. Applicant is advised of the obligation under 37 CFR 1.56 to point out the inventor and effective filing dates of each claim that was not commonly owned as of the effective filing date of the later invention in order for the examiner to consider the applicability of 35 U.S.C. 102(b)(2)(C) for any potential 35 U.S.C. 102(a)(2) prior art against the later invention.
Claims 1-20 are rejected under 35 U.S.C. 103 as being unpatentable over Sahu et al. (Sahu, H.; Shen, K.-H.; Montoya, J. H.; Tran, H.; Ramprasad, R. Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer Geometries. Journal of Chemical Theory and Computation 2022, 18 (4), 2737–2748.) in view of Nolan et al (m2p (Monomers to Polymers), 2020, Wilson Nolan) in further view of Szczepanik et al. (Szczepanik, D. W.; Mrozek, J. Nucleophilicity Index Based on Atomic Natural Orbitals. Journal of Chemistry 2013, 2013 (1)). The italicized text corresponds to the instant claim limitations.
With respect to the limitations of Claims 1, 2, 3, 11, 12, 17 18, Sahu et al. teaches three-dimensional atomic-level models of polymers are the starting points for physics-based simulation studies. A capability to generate reasonable initial structural models is highly desired for this purpose. We have developed a python toolkit, namely, polymer structure predictor (psp), to generate a hierarchy of polymer models, ranging from oligomers to infinite chains to crystals to amorphous models, using a simplified molecular-input line-entry system (SMILES) string of the polymer repeat unit as the primary input. This toolkit allows users to tune several parameters to manage the quality and scale of models and computational cost. (abstract) for users in an on-demand fashion. psp-generated polymer structures can be utilized for performing ab initio quantum mechanical computations using several available packages (Motivation and Significance, 5th paragraph) We have developed and released a python toolkit named polymer structure predictor (psp) for predicting a hierarchy of atomic polymer models, i.e., oligomers, polymer chains, crystal structures, and amorphous models, starting from a SMILES string of the polymer repeating unit. GAFF2 and OPLS-AA parameter files for downstream LAMMPS MD simulations and structure files for downstream ab initio calculations are also provided. (Summary 1st paragraph) A computer implemented method comprising: obtaining an input, wherein the input comprises a simplified molecular input line entry; generating a quantum mechanics tool based on the simplified molecular input line entry; extracting an atomic population of a monomer using the quantum mechanics tool; (claim 1), wherein the input comprises a polymerization reaction (Claim 2), further comprising determining the monomer based on the input by comparing a product and a reactant of the polymerization reaction. (Claim 3) A system, comprising: a computer; a polymerization dataset; a network; and a server, wherein the server is configured to: obtain an input, wherein the input comprises a simplified molecular input line entry; generate a quantum mechanics tool based on the simplified molecular input line entry; extract an atomic population of a monomer using the quantum mechanics tool; determine a polymerization site based on the atomic population of the monomer and the functional group; and assign a head and tail of the polymerization site of the monomer. (Claim 11)wherein the input is a polymerization reaction and the server is further configured to determine a monomer based on the input by comparing a product and a reactant of the polymerization reaction. (Claim 12), A computer program product for assigning a head and tail of a monomer, the computer program product comprising: a computer-readable storage medium having computer-readable program code embodied therewith, the computer-readable program code executable by one or more computer processors to: obtain an input, wherein the input comprises a simplified molecular input line entry; generate a quantum mechanics tool based on the simplified molecular input line entry (Claim 17), identify a functional group of the monomer; determine a polymerization site based on the atomic population of the monomer and the functional group; and assign a head and a tail of the polymerization site of the monomer. (Claim 17), wherein the input is a polymerization reaction and the computer-readable program code is further executable to determine the monomer based on the input by comparing a product and a reactant of the polymerization reaction. (Claim 18)
Sahu et al. does not explicitly teach
extracting an atomic population of a monomer using the quantum mechanics tool (Claims 1, 11, 17)
further comprising determining a nucleophilicity index of each atom of the monomer using the atomic population of the monomer.(Claim 4)
further comprising identifying a plurality of functional groups of the monomer. (Claim 5)
further comprising ranking the functional groups based on the nucleophilicity index of each functional group. (Claim 6)
further comprising obtaining a functional group from a pattern dictionary and identifying the functional group of the monomer based on the pattern dictionary (Claim 7)
wherein the pattern dictionary comprises a plurality of polymerization classes. (claim 8)
wherein the polymerization classes comprise a vinyl polymerization or polyamide polymerization. (Claim 9)
further comprising: identifying a nucleophile of the polymerization site; identifying an electrophile of the polymerization site; and assigning the head and tail of the polymerization site based on the nucleophile and the electrophile, wherein the nucleophile is the head and the electrophile is the tail. (Claim 10)
wherein the server is further configured to determine a nucleophilicity index of each atom of the monomer using the atomic population of the monomer. (Claim 13)
wherein the server is further configured to identify a plurality of functional groups of the monomer. (Claim 14)
wherein the server is further configured to rank the functional groups based on the nucleophilicity index of each functional group. (Claim 15)
wherein the server is further configured to: obtain a functional group from a pattern dictionary; and identify the functional group of the monomer based on the pattern dictionary. (Claim 16)
wherein the computer-readable program code is further executable to: determine a nucleophilicity index of each atom of the monomer using the atomic population of the monomer; identify a plurality of functional groups of the monomer; and rank the functional groups based on the nucleophilicity index of each functional group. (Claim 19)
wherein the computer-readable program code is further executable to: obtain a functional group from a pattern dictionary; and identify the functional group of the monomer based on the pattern dictionary. (Claim 20)
With respect to the limitations of Claims 1,2,3, 5, 7, 8, 9, 10, 11, 12, 14, 15, 16, 17, 18, 20, Nolan et al teaches a software is Python-based code that takes monomers, represented as SMILES, and "reacts" them together to form long polymer chains, represented as SMILES, based on known polymer chemistries. The software is used in a machine-learning pipeline where a database and machine-learning approaches are used to predict polymer properties base on molecular structure. This software is necessary to represent the polymer chain, instead of simple repeat units, as the software statistically represents different molecular architectures that occur during reactions (e.g. head-to-head, head-to-tail, and tail-to-tail). It is capable of building polymer chains with five different chemistries: vinyl/olefin, polyamide, polycarbonate, polyester, and polyimides. The user is able to specify different monomer pairings and degree of polymerization for different polymer chains. The Monomers-to-Polymers (m2p) tool automatically uses predefined reaction rules and RDKit SMARTS patterns to detect and process specific functional groups and reaction chemistries for building polymer chains including Vinyls. It also contains predefined polymerization classes. (alkenes/double bonds) reaction rules are used to find nucleophile and electrophiles. (abstract, A computer implemented method comprising: obtaining an input, wherein the input comprises a simplified molecular input line entry; identifying a functional group of the monomer; determining a polymerization site based on the atomic population of the monomer and the functional group; and assigning a head and a tail of the polymerization site of the monomer (Claim 1), wherein the input comprises a polymerization reaction (Claim 2) – m2p has hardcoded polymer rules, further comprising determining the monomer based on the input by comparing a product and a reactant of the polymerization reaction (Claim 3) further comprising identifying a plurality of functional groups of the monomer. (Claim 5) further comprising obtaining a functional group from a pattern dictionary and identifying the functional group of the monomer based on the pattern dictionary. (claim 7) wherein the pattern dictionary comprises a plurality of polymerization classes (Claim 8) wherein the polymerization classes comprise a vinyl polymerization or polyamide polymerization. (Claim 9) further comprising: identifying a nucleophile of the polymerization site; identifying an electrophile of the polymerization site; and assigning the head and tail of the polymerization site based on the nucleophile and the electrophile, wherein the nucleophile is the head and the electrophile is the tail (claim 10), A system, comprising: a computer; a polymerization dataset; a network; and a server, wherein the server is configured to: obtain an input, wherein the input comprises a simplified molecular input line entry; identify a functional group of the monomer; determine a polymerization site based on the atomic population of the monomer and the functional group; and assign a head and tail of the polymerization site of the monomer. (Claim 11), wherein the input is a polymerization reaction and the server is further configured to determine a monomer based on the input by comparing a product and a reactant of the polymerization reaction. (Claim 12), wherein the server is further configured to identify a plurality of functional groups of the monomer. (claim 14), wherein the server is further configured to rank the functional groups based on the nucleophilicity index of each functional group (Claim 15), wherein the server is further configured to: obtain a functional group from a pattern dictionary; and identify the functional group of the monomer based on the pattern dictionary. (Claim 16) A computer program product for assigning a head and tail of a monomer, the computer program product comprising: a computer-readable storage medium having computer-readable program code embodied therewith, the computer-readable program code executable by one or more computer processors to: obtain an input, wherein the input comprises a simplified molecular input line entry; identify a functional group of the monomer; determine a polymerization site based on the atomic population of the monomer and the functional group; and assign a head and a tail of the polymerization site of the monomer. (Claim 17) wherein the input is a polymerization reaction and the computer-readable program code is further executable to determine the monomer based on the input by comparing a product and a reactant of the polymerization reaction. (Claim 18) wherein the computer-readable program code is further executable to: obtain a functional group from a pattern dictionary; and identify the functional group of the monomer based on the pattern dictionary. (Claim 20)
With respect to the limitations of Claims 1, 4, 6, 10, 11, 13, 15, 17, 19, Szczepanik et al teaches a method of evaluating a semilocal (regional) nucleophilicity is introduced. The concept involves use of the natural orbitals for atomic populations to identify the most “reactive population” of electrons on particular atom in molecule. The results of test calculations considering the regioselectivity problem in electrophilic aromatic substitution to the benzene derivatives are presented and briefly discussed. (abstract) In this work we have briefly introduced a simple method of evaluating the relative nucleophilicity in energy scale. The concept involves the use of natural orbitals for atomic population of electrons and their energies (i.e., expectation values of Fock operator) as well as occupation numbers to identify “the most reactive population of electrons” on particular atom (or molecular fragment). Such scenario is directly related to the standard FMO theory treatment involving atomic populations of electrons of the highest occupied molecular orbital (HOMO); in the newly proposed approach we first focus on the electron population of particular atom and then analyze energies of occupied natural orbital. This strategy has been examined on the regioselectivity problem in the electrophilic aromatic substitution to the benzene derivatives. Analysis of the results allows one to draw the conclusion that evaluation and comparison of relative chemical nucleophilicities of atoms in an energy domain are more reliable and advantageous than analyses involving other popular MO-based; this seems to be somehow obvious since, in contradistinction to the majority of condensed atomic indices, energetic descriptors converge systematically to the complete-basis-set limit. It has to be noticed, however, that electron population of the highest occupied natural orbital of a particular atom in molecule is somewhat insensitive to basis set variations and the corresponding energy seems to exhibit the basis set dependence quite consistent with the variational principle. In general, functional groups –OH and –NH2 are classified as electron donating and strongly activating in the electrophilic substitution reactions while functional groups –NO2, –COOH, and CHO remove electron density from the benzene ring and thus strongly deactivate the molecule. Functional groups from the former class tend to be ortho/para directing while those from the latter one direct electrophiles to attack the benzene molecule at the meta position. In fluorobenzene (likewise in other benzene halides) the benzene ring is weakly deactivated due to inductive withdrawal of electrons by electronegative atom F. However, the resonance donation of nonbonding electrons of fluorine atom to the benzene ring causes that the most preferable positions of electrophilic attack are ortho and para. (Summary identifying a functional group of the monomer; generating a quantum mechanics tool based on the simplified molecular input line entry; extracting an atomic population of a monomer using the quantum mechanics tool; identifying a functional group of the monomer; determining a polymerization site based on the atomic population of the monomer and the functional group; and assigning a head and a tail of the polymerization site of the monomer (claim 1) further comprising determining a nucleophilicity index of each atom of the monomer using the atomic population of the monomer (Claim 4), further comprising ranking the functional groups based on the nucleophilicity index of each functional group (Claim 6), identifying a nucleophile of the polymerization site; identifying an electrophile of the polymerization site; and assigning the head and tail of the polymerization site based on the nucleophile and the electrophile, wherein the nucleophile is the head and the electrophile is the tail. (Claim 10), extract an atomic population of a monomer using the quantum mechanics tool; identify a functional group of the monomer; determine a polymerization site based on the atomic population of the monomer and the functional group; and assign a head and tail of the polymerization site of the monomer. (Claim 11), wherein the server is further configured to determine a nucleophilicity index of each atom of the monomer using the atomic population of the monomer. (Claim 13), wherein the server is further configured to rank the functional groups based on the nucleophilicity index of each functional group. (Claim 15) extract an atomic population of a monomer using the quantum mechanics tool; identify a functional group of the monomer; determine a polymerization site based on the atomic population of the monomer and the functional group; and assign a head and a tail of the polymerization site of the monomer.(Claim 17)wherein the computer-readable program code is further executable to: determine a nucleophilicity index of each atom of the monomer using the atomic population of the monomer; identify a plurality of functional groups of the monomer; and rank the functional groups based on the nucleophilicity index of each functional group. (Claim 19)
A person of ordinary skill in the art would be motivated to combine Nolan et al in view of Sahu et al. in view of Szczepanik et al. as in order to make an improved polymer predictor. Nolan et al teaches a tool that uses reaction rules to automatically find functional groups and use that to predict reaction site as well as based on the rule based identification of functional groups from smiles strings. Sahu et al. teaches a method that given a smiles string three-dimensional atomic-level models of polymers are the starting points for physics-based simulation studies. A capability to generate reasonable initial structural models is highly desired for this purpose. they have developed a python toolkit, namely, polymer structure predictor (psp), to generate a hierarchy of polymer models, ranging from oligomers to infinite chains to crystals to amorphous models, using a simplified molecular-input line-entry system (SMILES) string of the polymer repeat unit as the primary input. Szczepanik et al. teaches the per atom reactivity calculations which would be obvious to use to aid in the determination of the polymerization site as well as identifying functional groups through reactive atoms. There is a reasonable expectation of success because each part works independently therefore, they are expected to work when put together.
Conclusion
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/C.H.B./Examiner, Art Unit 1687
/Karlheinz R. Skowronek/Supervisory Patent Examiner, Art Unit 1687
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