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
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated last month
- pythonic interface to virtual screening software☆91Updated last month
- ☆28Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆29Updated 2 years ago
- ☆76Updated 2 years ago
- ☆17Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- An open library to work with pharmacophores.☆46Updated 2 years ago
- The official repository of Uni-pKa☆82Updated 6 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 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
- Python for chemoinformatics☆51Updated 6 years ago
- Data from the COVID Moonshot project☆20Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆35Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆44Updated 3 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year