Alternatives and similar repositories for mhfp

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

• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 10 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆118Updated 2 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆94Updated 2 weeks ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆66Updated last week
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 6 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 2 months ago
• czodrowskilab / VSFlow
  ☆98Updated 8 months ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆43Updated last year
• molecularinformatics / roshambo
  ☆89Updated last year
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆93Updated 2 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆52Updated 4 years ago
• molecularinformatics / Computational-ADME
  ☆97Updated last year
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆118Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 6 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 8 months ago
• PatWalters / Free-Wilson
  An implementation of the Free-Wilson SAR analysis method using the RDKit
  ☆60Updated 3 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆90Updated last year
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆68Updated 2 years ago
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆49Updated 6 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• connorcoley / scscore
  ☆107Updated 4 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆47Updated 2 years ago
• PatWalters / workshop
  ☆65Updated 4 years ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated last month
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆88Updated 2 weeks ago