Alternatives and similar repositories for mordred-community

Users that are interested in mordred-community are comparing it to the libraries listed below

• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 6 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆93Updated last month
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 6 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated this week
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 10 months ago
• molecularinformatics / roshambo
  ☆85Updated last year
• molecularinformatics / Computational-ADME
  ☆94Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆72Updated 5 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆70Updated 3 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆45Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated 9 months ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆136Updated 10 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆86Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆42Updated last week
• PatWalters / TS
  Thompson Sampling
  ☆75Updated 4 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆78Updated 2 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆91Updated 2 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆46Updated 3 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated 11 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆115Updated 3 weeks ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆62Updated last year
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆64Updated 2 years ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆193Updated last month
• rinikerlab / lightweight-registration
  lwreg is a lightweight registration system for chemical registration and data storage.
  ☆76Updated 2 months ago
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆45Updated 2 years ago