Alternatives and similar repositories for balsa

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

• rapodaca / purr
  Primitives for reading and writing the SMILES language in Rust.
  ☆23Updated 2 years ago
• rdkit-rs / rdkit
  RDKit Made Idiomatic for Rust
  ☆22Updated 5 months ago
• rapodaca / chemcore
  A cheminformatics toolkit for Rust.
  ☆70Updated 3 years ago
• rapodaca / dialect
  Documenting a subset of the SMILES language.
  ☆13Updated 2 years ago
• yesint / molar
  Repository for molar crate and its dependencies
  ☆31Updated this week
• lightdock / lightdock-rust
  A Rust implementation of the LightDock macromolecular docking software
  ☆28Updated last year
• rdkit-rs / rdkit-sys
  Rust crate for linking against the RDKit C++ API
  ☆21Updated last year
• rvianello / chemicalite
  An SQLite extension for chemoinformatics applications.
  ☆58Updated 2 months ago
• willfinnigan / RetroBioCat
  ☆25Updated 2 years ago
• rareylab / RingDecomposerLib
  Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)
  ☆18Updated 9 months ago
• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆34Updated last week
• ramirezlab / WIKI
  Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more
  ☆13Updated 8 months ago
• clinfo / ReTReK
  ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge
  ☆30Updated last year
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆30Updated 3 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆92Updated 3 weeks ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆88Updated this week
• chrissly31415 / rdkitcffi
  Rust wrapper for the RDKit using CFFI
  ☆16Updated 4 months ago
• UnixJunkie / FASMIFRA
  Molecular Generation by Fast Assembly of SMILES Fragments
  ☆54Updated 6 months ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆54Updated this week
• BTheDragonMaster / pikachu
  Python-based Informatics Kit for Analysing Chemical Units
  ☆71Updated 11 months ago
• openforcefield / smarty
  Chemical perception tree automated exploration tool.
  ☆19Updated 6 years ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆42Updated 3 years ago
• aqlaboratory / QuickBind
  A Light-Weight And Interpretable Molecular Docking Model
  ☆20Updated 6 months ago
• iribirii / smiles2svg
  ☆27Updated last year
• maxall41 / RustSASA
  A Rust library for calculating the SASA/ASA for each atom in a protein. Based on the Shrake & Rupley algorithm.
  ☆10Updated 5 months ago
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆17Updated 7 months ago
• alexamist / make_resp
  Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …
  ☆8Updated 6 years ago
• nglviewer / mdsrv
  MD trajectory server
  ☆34Updated last year
• westpa / westpa_tutorials
  Tutorials and additional documentation for the WESTPA suite
  ☆14Updated 9 months ago