Alternatives and similar repositories for xsmiles

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

• 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
• torbengutermuth / SmartChemist
  ☆50Updated last month
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆57Updated this week
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆63Updated last year
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆50Updated 3 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆75Updated 3 weeks ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 6 months ago
• molecularinformatics / roshambo
  ☆89Updated last year
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• molecularinformatics / Computational-ADME
  ☆97Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 8 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 8 months ago
• prescient-design / StrainRelief
  ☆24Updated last week
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆68Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆59Updated 8 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆69Updated last week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years 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
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated 11 months ago
• PatWalters / workshop
  ☆65Updated 4 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆66Updated last week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆114Updated 3 weeks ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆90Updated last year