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CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing.

, , , , , , and . J. Chem. Inf. Model., 59 (6): 2516-2521 (2019)

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Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data., , , , , , and . J. Chem. Inf. Model., 61 (2): 554-559 (2021)Assessment of tautomer distribution using the condensed reaction graph approach., , , , , and . J. Comput. Aided Mol. Des., 32 (3): 401-414 (2018)CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing., , , , , , and . J. Chem. Inf. Model., 59 (6): 2516-2521 (2019)Structure-reactivity modeling using mixture-based representation of chemical reactions., , , , , and . J. Comput. Aided Mol. Des., 31 (9): 829-839 (2017)Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules., , , , , , , and . J. Chem. Inf. Model., 59 (11): 4569-4576 (2019)CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data., , , , , , and . J. Chem. Inf. Model., 62 (9): 2015-2020 (2022)Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimization., , , and . J. Cheminformatics, 15 (1): 11 (December 2023)