Alternatives and similar repositories for rdkit-scripts

Users that are interested in rdkit-scripts are comparing it to the libraries listed below

• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• PatWalters / workshop
  ☆64Updated 4 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 8 months ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• molecularinformatics / roshambo
  ☆85Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆63Updated last month
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆91Updated 5 months ago
• czodrowskilab / VSFlow
  ☆93Updated 6 months 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
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated last week
• DrugBud-Suite / CADD_Vault
  ☆54Updated 5 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 6 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆72Updated 5 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆107Updated 4 months ago
• dkoes / rdkit-scripts
  A collection of cheminformatics scripts that use rdkit
  ☆68Updated 3 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆43Updated last month
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated last year
• 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
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆57Updated 4 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated 2 weeks ago
• PatWalters / TS
  Thompson Sampling
  ☆74Updated 4 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆62Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated last week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆92Updated last month
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆64Updated 2 years ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆87Updated 2 years ago