Alternatives and similar repositories for chemcore

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

• rdkit-rs / rdkit
  RDKit Made Idiomatic for Rust
  ☆22Updated 5 months ago
• douweschulte / pdbtbx
  A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
  ☆60Updated 4 months ago
• rdkit-rs / rdkit-sys
  Rust crate for linking against the RDKit C++ API
  ☆21Updated last year
• yesint / molar
  Repository for molar crate and its dependencies
  ☆32Updated last week
• metamolecular / balsa
  Reference implementation for the Balsa molecular line notation.
  ☆16Updated last year
• lightdock / lightdock-rust
  A Rust implementation of the LightDock macromolecular docking software
  ☆29Updated last year
• BTheDragonMaster / pikachu
  Python-based Informatics Kit for Analysing Chemical Units
  ☆71Updated 11 months ago
• chrissly31415 / rdkitcffi
  Rust wrapper for the RDKit using CFFI
  ☆16Updated 2 weeks ago
• rapodaca / purr
  Primitives for reading and writing the SMILES language in Rust.
  ☆23Updated 2 years ago
• whitead / molbloom
  Molecular bloom filter tool
  ☆117Updated last month
• bigginlab / OxCompBio
  Materials for the oxford computational biochemistry course including python
  ☆46Updated 2 years ago
• molstar / VSCoding-Sequence
  VSCode Extension for interactively visualising protein structure data in the editor
  ☆109Updated 6 months ago
• HITS-MBM / gromacs-fda
  Force Distribution Analysis (FDA) for GROMACS
  ☆33Updated 11 months ago
• whitead / molcloud
  Make a bunch of molecules
  ☆96Updated 6 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated 4 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆54Updated this week
• rapodaca / dialect
  Documenting a subset of the SMILES language.
  ☆13Updated 2 years ago
• willfinnigan / RetroBioCat
  ☆25Updated 2 years ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated last year
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 4 months ago
• jchodera / statmech-for-biochemists
  A primer on statistical mechanics for biochemists
  ☆46Updated 2 years ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆131Updated last month
• avirshup / py3dmol
  ☆120Updated 8 years ago
• duerrsimon / substrate-scope-plot
  ☆55Updated 2 weeks ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆115Updated this week
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆73Updated this week
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆95Updated this week
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆220Updated this week
• greglandrum / aisem23
  Repository for the SCS Spring School on Digital Chemistry
  ☆20Updated 2 years ago