dehaenw / ECFPinvert
Algorithmic inversion of extended connectivity fingerprints (ECFP)
☆15Updated last month
Related projects ⓘ
Alternatives and complementary repositories for ECFPinvert
- ☆29Updated last year
- ☆23Updated 6 months ago
- ☆33Updated 8 months ago
- A Python toolbox to work with molecular similarity☆32Updated 2 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- Automate MD associated calculations☆29Updated 3 weeks ago
- ☆36Updated 3 months ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated 3 weeks ago
- ☆35Updated last year
- Deep learning for compound price prediction☆19Updated 2 months ago
- A validating SMILES parser, with support for incomplete SMILES☆23Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Practical Cheminformatics Blog Posts☆52Updated 2 weeks ago
- Cloud-based Drug Binding Structure Prediction☆32Updated 2 months ago
- ☆44Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆31Updated 10 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆24Updated last year
- ☆18Updated last year
- Chemical reaction data cleaning☆30Updated 2 years ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆43Updated 3 weeks ago
- A graph-based workflow manager for computational chemistry pipelines☆38Updated 2 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- Machine learning accelerated docking screens☆26Updated 2 weeks ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 10 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago