Alternatives and similar repositories for openochem

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

• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 7 months ago
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 4 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 6 months ago
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated last year
• DrugBud-Suite / CADD_Vault
  ☆54Updated 5 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 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 2 months ago
• PatWalters / TS
  Thompson Sampling
  ☆73Updated 3 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆49Updated 4 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 5 months ago
• molecularinformatics / roshambo
  ☆85Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆43Updated 11 months ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆50Updated 5 months ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆40Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆91Updated last year
• Sanofi-Public / IDD-papers-generative-applicability-domains
  Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
  ☆12Updated 6 months ago
• Aouidate / Chemoinformatics-compiliation
  In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them
  ☆32Updated 6 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆91Updated last month
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆48Updated 2 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• Sulstice / dimorphite_dl
  Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆12Updated 3 years ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated 9 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆41Updated 3 weeks ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆90Updated 5 months ago
• torbengutermuth / SmartChemist
  ☆45Updated last month
• mqcomplab / MultipleComparisons
  ☆34Updated 3 years ago
• polaris-hub / polaris-method-comparison
  Experiments for the method comparison paper.
  ☆32Updated 3 weeks ago