Alternatives and similar repositories for medchem

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

• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated 2 years ago
• molecularinformatics / roshambo
  ☆79Updated 8 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 2 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆49Updated 2 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆42Updated last year
• molecularinformatics / Computational-ADME
  ☆86Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 4 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆66Updated last week
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆53Updated 3 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆66Updated last month
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆83Updated 3 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 3 months ago
• PatWalters / workshop
  ☆65Updated 4 years ago
• coleygroup / sparrow
  ☆51Updated 3 weeks ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆62Updated 2 weeks ago
• czodrowskilab / VSFlow
  ☆89Updated 2 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆42Updated last month
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆51Updated 7 months ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• rdkit / PREFER
  ☆28Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆62Updated 2 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆42Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆78Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆64Updated 3 weeks ago