coleygroup / pyscreenerLinks
pythonic interface to virtual screening software
☆90Updated last month
Alternatives and similar repositories for pyscreener
Users that are interested in pyscreener are comparing it to the libraries listed below
Sorting:
- ☆75Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- ☆76Updated 2 years ago
- Kinase-focused fragment library☆66Updated last week
- ☆47Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Conformer Multi-Instance Machine Learning☆59Updated last week
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆96Updated 7 months ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- Thompson Sampling☆76Updated 5 months ago
- ☆65Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆89Updated last year
- The official repository of Uni-pKa☆79Updated 6 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆58Updated 2 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆91Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 7 months ago
- ☆55Updated last year
- ☆95Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 weeks ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated 6 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago