UnixJunkie / dimorphite_dlLinks
Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
☆18Updated 2 years ago
Alternatives and similar repositories for dimorphite_dl
Users that are interested in dimorphite_dl are comparing it to the libraries listed below
Sorting:
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆34Updated last year
- ☆46Updated 4 years ago
- ☆29Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Mordred port in cpp☆49Updated 5 months ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated 10 months ago
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆31Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 8 months ago
- Updated version of Silicos-it's shape-based alignment tool☆42Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A fragment-based molecular assembly toolkit☆38Updated 2 weeks ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 9 months ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆63Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- ☆24Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- ☆76Updated last year
- ☆28Updated 2 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆34Updated 3 years ago