phi-grib / PaDEL-descriptor-wsLinks
PaDEL ws descriptors engine
☆13Updated 7 years ago
Alternatives and similar repositories for PaDEL-descriptor-ws
Users that are interested in PaDEL-descriptor-ws are comparing it to the libraries listed below
Sorting:
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆21Updated 10 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- ☆27Updated 3 years ago
- ☆13Updated last month
- 2018 RDKit UGM☆14Updated 6 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- The code for the QuickVina homepage.☆33Updated 2 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆19Updated 6 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 9 months ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- ☆31Updated 3 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆14Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year