rdkit-rs / rdkit-sys
Rust crate for linking against the RDKit C++ API
☆21Updated last year
Alternatives and similar repositories for rdkit-sys:
Users that are interested in rdkit-sys are comparing it to the libraries listed below
- Rust wrapper for the RDKit using CFFI☆16Updated 3 months ago
- RDKit Made Idiomatic for Rust☆21Updated 4 months ago
- A Rust implementation of the LightDock macromolecular docking software☆28Updated last year
- ☆52Updated 2 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆17Updated 7 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Repository for molar crate and its dependencies☆29Updated this week
- ☆53Updated 5 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- A Comprehensive Topological Complexity Indicator for Small Molecules☆17Updated 7 months ago
- ☆85Updated 2 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- ☆23Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆88Updated 2 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Thompson Sampling☆66Updated last week
- Trusted force field files for gromacs☆47Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 months ago
- Write reproducible code for getting and processing ChEMBL☆75Updated 2 months ago
- LillyMol Public Code☆102Updated 8 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Tools to automatically convert and proccess cdx and cdxml files in python☆42Updated 10 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆57Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 11 months ago