stsouko / CGRtools

Related projects ⓘ

Alternatives and complementary repositories for CGRtools

• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆45Updated 6 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• connorcoley / scscore
  ☆93Updated 3 years ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆87Updated last year
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆130Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆86Updated last year
• Mishima-syk / psikit
  psi4+RDKit
  ☆97Updated last year
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆85Updated this week
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆84Updated last month
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆118Updated this week
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• molecularinformatics / roshambo
  ☆65Updated 2 months ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆46Updated 3 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆161Updated 4 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆37Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• PatWalters / workshop
  ☆62Updated 3 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆92Updated 3 months ago
• rdkit / rdkit-orig
  Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/
  ☆22Updated 6 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆108Updated last year
• PatWalters / Free-Wilson
  An implementation of the Free-Wilson SAR analysis method using the RDKit
  ☆55Updated 2 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆46Updated 3 years ago
• yanfeiguan / chemprop-atom-bond
  Message Passing Neural Networks for Atomic/Bond Property Prediction
  ☆17Updated 3 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year