rdkit / UGM_2022

Related projects ⓘ

Alternatives and complementary repositories for UGM_2022

• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• PatWalters / workshop
  ☆62Updated 3 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated 3 weeks ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆50Updated last month
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• healx / lig3dlens
  ☆50Updated 4 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• molecularinformatics / roshambo
  ☆61Updated 2 months ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆23Updated last month
• cimm-kzn / 3D-MIL-QSAR
  Multi-instance ML for ligand bioactivity prediction
  ☆54Updated 3 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆120Updated last month
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 6 months ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆29Updated 10 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆46Updated 2 weeks ago
• greglandrum / rdkit-blog-fastpages
  ☆19Updated last year
• 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 / VSFlow
  ☆85Updated last year