yesint / molarLinks
Repository for molar crate and its dependencies
☆45Updated this week
Alternatives and similar repositories for molar
Users that are interested in molar are comparing it to the libraries listed below
Sorting:
- A Rust implementation of the LightDock macromolecular docking software☆29Updated last year
- RDKit Made Idiomatic for Rust☆24Updated last year
- A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm.☆18Updated last week
- Machine learning workflows for the OpenADMET project☆40Updated last week
- Rust crate for linking against the RDKit C++ API☆21Updated 2 years ago
- A cheminformatics toolkit for Rust.☆77Updated 4 years ago
- ☆26Updated 2 years ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆75Updated 3 months ago
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Updated last year
- A lightweight pure python package for reading, writing and manipulating mmCIF files distributed by the wwPDB"☆38Updated 2 years ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Updated last year
- ☆67Updated 9 months ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- A Python toolbox to work with molecular similarity☆44Updated 5 months ago
- Repository for the SCS Spring School on Digital Chemistry☆21Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- It's a package for evaluation of predicted poses, right?☆73Updated 3 weeks ago
- Materials for the oxford computational biochemistry course including python☆50Updated 3 years ago
- ☆81Updated 3 weeks ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆103Updated this week
- Calculation of interatomic interactions in molecular structures☆119Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Updated 2 years ago
- Force Distribution Analysis (FDA) for GROMACS☆35Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆93Updated 2 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆86Updated 3 months ago
- ☆101Updated 11 months ago
- ☆54Updated 3 weeks ago
- A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.☆67Updated 5 months ago
- pKa estimates for proteins using an ensemble approach☆29Updated 6 months ago
- ☆47Updated last week