gnina / SolTranNetLinks
Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
☆39Updated 4 years ago
Alternatives and similar repositories for SolTranNet
Users that are interested in SolTranNet are comparing it to the libraries listed below
Sorting:
- ☆47Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆44Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- A collection of cheminformatics scripts that use rdkit☆70Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆44Updated 3 months ago
- ☆29Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated this week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- ☆28Updated 7 months ago
- ☆35Updated last year
- ☆77Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 3 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Mordred port in cpp☆50Updated 10 months ago