iwatobipen / py4chemoinformatics
Python for chemoinformatics
☆50Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for py4chemoinformatics
- ☆62Updated 3 years ago
- ☆84Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 4 years ago
- Practical Cheminformatics Blog Posts☆52Updated 2 weeks ago
- Kinase-focused fragment library☆64Updated 2 weeks ago
- ☆44Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- ☆55Updated last year
- Open-source tool for synthons-based library design.☆69Updated last year
- The graph-convolutional neural network for pka prediction☆63Updated 9 months ago
- ☆71Updated last year
- Thompson Sampling☆52Updated last month
- rdkit scripts making life easier☆59Updated 2 weeks ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- Computational Chemistry Workflows☆52Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆72Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 6 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- ☆45Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆54Updated 8 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆83Updated last month
- ☆61Updated 4 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆47Updated last month
- MD pharmacophores and virtual screening☆31Updated 10 months ago
- ☆32Updated 3 years ago