phi-grib / PaDEL-descriptor-ws
PaDEL ws descriptors engine
☆12Updated 6 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
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆27Updated 3 years ago
- ☆12Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 7 years ago
- ☆13Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 5 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 2 months ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆21Updated 6 months ago
- ☆14Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 9 months ago
- ☆27Updated 10 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- pains filter using rdktit☆11Updated 10 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- ☆17Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- ☆32Updated this week
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆13Updated 3 years ago