Alternatives and similar repositories for py2opsin

Users that are interested in py2opsin are comparing it to the libraries listed below

• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆36Updated last month
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆61Updated 11 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆71Updated 4 months ago
• coleygroup / sparrow
  ☆51Updated 3 weeks ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆66Updated last month
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 2 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆49Updated 2 months ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆60Updated last year
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 7 months ago
• chython / chython
  Library for processing molecules and reactions in python way
  ☆44Updated 2 weeks ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆51Updated 7 months ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆47Updated 2 years ago
• Shualdon / QupKake
  ☆27Updated 11 months ago
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆23Updated 2 weeks ago
• czodrowskilab / x-fp
  ☆16Updated last year
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆58Updated last month
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆38Updated last month
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆70Updated last month
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆42Updated 4 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• coleygroup / rdcanon
  SMARTS sanitization
  ☆25Updated 2 months ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆47Updated this week
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated 10 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆69Updated this week