chrissly31415 / rdkitcffiLinks
Rust wrapper for the RDKit using CFFI
☆15Updated last week
Alternatives and similar repositories for rdkitcffi
Users that are interested in rdkitcffi are comparing it to the libraries listed below
Sorting:
- Rust crate for linking against the RDKit C++ API☆21Updated last year
- ☆96Updated 7 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆23Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated 2 weeks ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 weeks ago
- ☆55Updated last week
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆92Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated 3 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆91Updated 2 years ago
- An SQLite extension for chemoinformatics applications.☆59Updated 7 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 4 months ago
- Simple package for fast molecular similarity searches☆153Updated last month
- pythonic interface to virtual screening software☆90Updated last month
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆59Updated 7 months ago
- A lightweight pure python package for reading, writing and manipulating mmCIF files distributed by the wwPDB"☆38Updated last year
- Calculation of interatomic interactions in molecular structures☆108Updated last year
- ☆27Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- FreeSASA Python Module☆56Updated 2 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 8 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- The code for the QuickVina homepage.☆35Updated 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…☆68Updated last month
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆78Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆50Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆50Updated 3 weeks ago