reymond-group / faerun-python

Related projects: ⓘ

• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆84Updated last year
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆52Updated 3 weeks ago
• pnnl / isicle
  In silico chemical library engine for high-accuracy chemical property prediction
  ☆58Updated last month
• iwatobipen / chemo_info
  ☆32Updated 3 years ago
• jku-vds-lab / cime
  cime public repository
  ☆31Updated last year
• cthoyt / chembl-downloader
  Write reproducible code for getting and processing ChEMBL
  ☆67Updated 7 months ago
• molecularinformatics / roshambo
  ☆42Updated 3 weeks ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆50Updated this week
• aclarkxyz / web_molkit
  Web Molecular Toolkit: cheminformatics functionality in TypeScript
  ☆29Updated last week
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆105Updated last year
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆49Updated 2 months ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆43Updated last year
• czodrowskilab / 5minfame
  ☆35Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 4 months ago
• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆90Updated 6 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
• duerrsimon / substrate-scope-plot
  ☆52Updated 4 years ago
• cimm-kzn / 3D-MIL-QSAR
  QSAR platform for molecular property prediction with 2D and 3D models
  ☆53Updated last month
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆39Updated 2 years ago
• xchem / fragalysis
  A repo for analysis of ensembles of protein-ligand complexes
  ☆28Updated 10 months ago
• PatWalters / Free-Wilson
  An implementation of the Free-Wilson SAR analysis method using the RDKit
  ☆54Updated 2 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆50Updated 5 years ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated last week
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆43Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 7 months ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆34Updated 8 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆51Updated 3 years ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆43Updated last year
• sebotic / cdk_pywrapper
  A Python wrapper for the Chemistry Development Kit (CDK)
  ☆30Updated 5 years ago
• jrwnter / gruenifai
  Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space
  ☆29Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆108Updated 2 weeks ago