volkamerlab / opencaddLinks
A Python library for structural cheminformatics
☆102Updated 3 months ago
Alternatives and similar repositories for opencadd
Users that are interested in opencadd are comparing it to the libraries listed below
Sorting:
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- ☆91Updated 3 years ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆124Updated 2 years ago
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆155Updated 5 months ago
- Python for chemoinformatics☆113Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆106Updated 3 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆105Updated last month
- Calculation of interatomic interactions in molecular structures☆77Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 4 months ago
- A Consensus Docking Plugin for PyMOL☆75Updated last year
- Calculation of interatomic interactions in molecular structures☆104Updated 11 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆64Updated 2 years ago
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆80Updated last year
- Compilation of chemoinformatics and machine learning techniques☆59Updated 3 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆70Updated 2 years ago
- Make a bunch of molecules☆96Updated 8 months ago
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 9 months ago
- ☆93Updated 5 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆226Updated 3 weeks ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆141Updated 6 months ago
- Software for biomolecular electrostatics and solvation calculations☆106Updated 11 months ago
- A simple Python library to generate model peptides☆87Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆196Updated 6 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆64Updated 4 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 9 months ago
- FreeSASA Python Module☆56Updated last week
- Simple package for fast molecular similarity searches☆141Updated 3 months ago
- Kinase-focused fragment library☆65Updated last month