volkamerlab / opencaddLinks
A Python library for structural cheminformatics
☆103Updated 6 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☆117Updated 2 years ago
- ☆91Updated 3 years ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆132Updated 2 years ago
- Python for chemoinformatics☆112Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆159Updated 7 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- ☆96Updated 8 months ago
- Calculation of interatomic interactions in molecular structures☆81Updated 3 years ago
- Compilation of chemoinformatics and machine learning techniques☆59Updated 3 months ago
- A Consensus Docking Plugin for PyMOL☆76Updated last year
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆151Updated last week
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated last week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated this week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated last week
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆73Updated 2 years ago
- Ligand-Protein Interaction Mapping☆62Updated 5 months ago
- Calculation of interatomic interactions in molecular structures☆109Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆199Updated 9 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated last month
- Simple package for fast molecular similarity searches☆154Updated last month
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆74Updated 6 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆66Updated 4 years ago
- Kinase-focused fragment library☆66Updated 2 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆92Updated 2 years ago
- ☆131Updated 6 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆111Updated 3 months ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆144Updated 8 months ago