cdk / cdkbook
Groovy Cheminformatics with the Chemistry Development Kit
☆41Updated 2 months ago
Alternatives and similar repositories for cdkbook
Users that are interested in cdkbook are comparing it to the libraries listed below
Sorting:
- MOlecule fRagmenTAtion fRamework☆21Updated this week
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated this week
- rdkit scripts making life easier☆69Updated last month
- A Consensus Docking Plugin for PyMOL☆72Updated 11 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Compilation of chemoinformatics and machine learning techniques☆57Updated last year
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆97Updated 7 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆83Updated 3 months ago
- ☆89Updated 2 months ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆68Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆128Updated last week
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆68Updated last month
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Interactive data analysis and visualisation with chemical intelligence☆110Updated 2 weeks ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆64Updated 2 years ago
- Autodock/Vina plugin for PyMol by Daniel Seeliger☆26Updated 7 years ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 3 months ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆39Updated 2 weeks ago
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆77Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆21Updated 7 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Fully automated high-throughput MD pipeline☆60Updated last week
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- ☆16Updated 3 weeks ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆42Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆21Updated last week
- Enable cheminformatics and quantum chemistry☆74Updated last year
- A Python library for structural cheminformatics☆99Updated 2 weeks ago