Alternatives and similar repositories for chemoinformatics

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

• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆73Updated 3 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆79Updated last year
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆47Updated 2 years ago
• connorcoley / scscore
  ☆100Updated 4 years 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
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆63Updated 3 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• ETHmodlab / lsfml
  Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
  ☆18Updated 2 years ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆48Updated 4 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• coleygroup / Graph2SMILES
  ☆59Updated last year
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆32Updated last year
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• zinph / Cheminformatics
  All the handy little scripts for cheminformatics related projects
  ☆33Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• bytedance / byteff
  byteff source code
  ☆68Updated 4 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated 2 weeks ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆127Updated last week
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆62Updated 10 months ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago