hesther / reactiondatabase

Related projects ⓘ

Alternatives and complementary repositories for reactiondatabase

• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆43Updated last week
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆32Updated last month
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• jensengroup / ESNUEL
  Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
  ☆10Updated last month
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 2 weeks ago
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆17Updated 3 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• 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…
  ☆18Updated 4 months ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆21Updated 4 months ago
• Bayer-Group / solvmate
  ☆12Updated 2 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆65Updated last month
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 6 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated 11 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated last month
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆35Updated 3 months ago
• arwalkerlab / AutoParams
  ☆26Updated 10 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆31Updated 6 months ago
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 3 years ago
• chython / chython
  Library for processing molecules and reactions in python way
  ☆36Updated last week
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆50Updated last month
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆25Updated 4 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆33Updated 3 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆31Updated this week
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆37Updated 2 years ago