chython / chython

Related projects ⓘ

Alternatives and complementary repositories for chython

• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆65Updated last month
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆43Updated last week
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• coleygroup / rdcanon
  SMARTS sanitization
  ☆23Updated 2 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated last month
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆35Updated last week
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆21Updated 4 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆31Updated 6 months ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆43Updated 2 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆50Updated last month
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 6 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆32Updated last month
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆46Updated 2 weeks ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆55Updated 9 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆33Updated last month
• czodrowskilab / x-fp
  ☆16Updated 10 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆38Updated last month
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆35Updated 3 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆31Updated this week
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 3 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• healx / lig3dlens
  ☆50Updated 4 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago