schrodinger / schrodingerdeepchem
Deep-learning models for Drug Discovery and Quantum Chemistry
☆27Updated 7 years ago
Alternatives and similar repositories for schrodingerdeepchem:
Users that are interested in schrodingerdeepchem are comparing it to the libraries listed below
- ☆28Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- blogpost notebooks☆20Updated 4 years ago
- ☆70Updated 2 years ago
- ☆31Updated 6 years ago
- ☆38Updated 4 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆45Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Structure-informed machine learning for kinase modeling☆53Updated 2 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Molecular docking with Alchemical Interaction Grids☆27Updated this week
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- ☆32Updated 4 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆30Updated 5 months ago
- Python for chemoinformatics☆51Updated 5 years ago
- ☆30Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- ☆85Updated 3 weeks ago
- Everything to do with the Mur Ligase Project☆29Updated last week
- 3D diverse conformers generation using rdkit☆24Updated 3 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago