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
  ☆71Updated last week
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 9 months ago
• ETHmodlab / lsfml
  Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
  ☆18Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆52Updated 5 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆60Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆44Updated 4 years ago
• zinph / Cheminformatics
  All the handy little scripts for cheminformatics related projects
  ☆34Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated last year
• jfjoung / mechanism_prediction
  ☆21Updated 8 months ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆19Updated 3 years ago
• yanfeiguan / QM_descriptors_calculation
  ☆15Updated 3 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 4 months ago
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• purnawanpp / plants
  Tutorial using PLANTS (Protein-Ligand ANTSystem)
  ☆9Updated 8 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• mordred-descriptor / mordred-web
  mordred web interface
  ☆13Updated 2 years ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆59Updated last year
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆48Updated 3 weeks ago
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 6 months ago
• Jamson-Zhong / Graph2Edits
  ☆31Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆51Updated 2 weeks ago
• kienerj / molecule-slide-generator
  Generate images of molecules and their properties for use in presentations and reports
  ☆44Updated 2 years ago