rdkit / AutomatedSeriesClassification
☆22Updated 3 years ago
Related projects: ⓘ
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆44Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆22Updated 4 months ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Updated 11 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆42Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated 10 months ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆39Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆29Updated 4 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 4 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- ☆22Updated 4 months ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆13Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆18Updated 6 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆20Updated 6 years ago
- ☆33Updated 6 months ago
- AutoCorrelation of Pharmacophore Features☆15Updated last year
- Yet another ML method comparison☆17Updated last year
- ☆9Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆43Updated 6 months ago
- ☆15Updated last month
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆16Updated last year
- cime public repository☆31Updated last year
- Automate MD associated calculations☆22Updated this week
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 3 weeks ago
- ☆17Updated 7 months ago