rdkit-rs / rdkit-sys

Related projects ⓘ

Alternatives and complementary repositories for rdkit-sys

• chrissly31415 / rdkitcffi
  Rust wrapper for the RDKit using CFFI
  ☆12Updated 3 months ago
• rdkit-rs / rdkit
  RDKit Made Idiomatic for Rust
  ☆17Updated last month
• lightdock / lightdock-rust
  A Rust implementation of the LightDock macromolecular docking software
  ☆26Updated 7 months ago
• dehaenw / ECFPinvert
  Algorithmic inversion of extended connectivity fingerprints (ECFP)
  ☆17Updated 2 months ago
• healx / lig3dlens
  ☆50Updated 4 months ago
• douweschulte / pdbtbx
  A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
  ☆54Updated last month
• czodrowskilab / VSFlow
  ☆85Updated last year
• radifar / PyPLIF-HIPPOS
  HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
  ☆28Updated last year
• rapodaca / chemcore
  A cheminformatics toolkit for Rust.
  ☆66Updated 3 years ago
• cthoyt / chembl-downloader
  Write reproducible code for getting and processing ChEMBL
  ☆69Updated 9 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 8 months ago
• knu-lcbc / MolForge
  ☆18Updated last year
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆69Updated 3 weeks ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆44Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 years ago
• PatWalters / TS
  Thompson Sampling
  ☆55Updated last week
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆40Updated 3 weeks ago
• choderalab / qmlify
  ☆41Updated 2 years ago
• westpa / westpa_tutorials
  Tutorials and additional documentation for the WESTPA suite
  ☆14Updated 3 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 7 months ago
• durrantlab / binana
  BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…
  ☆13Updated last year
• freesasa / freesasa-python
  FreeSASA Python Module
  ☆48Updated last year
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆56Updated 2 years ago
• rareylab / RingDecomposerLib
  Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)
  ☆18Updated 3 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆78Updated last month
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆27Updated 8 years ago
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆35Updated last week
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆18Updated 3 years ago