schrodinger / schrodingerdeepchemLinks
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
Sorting:
- ☆46Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- ☆66Updated 6 years ago
- ☆28Updated 2 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆49Updated 2 months ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- ☆74Updated 2 years ago
- ☆38Updated 4 years ago
- blogpost notebooks☆20Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆56Updated this week
- Ligand bioactivity prediction☆58Updated 11 months ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆47Updated 5 years ago
- ☆31Updated 7 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Molecular standardisation tool☆77Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆104Updated 2 months ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Boosting Docking-Based Virtual Screening with Deep Learning☆32Updated 5 years ago
- Conda build recipe for the rdkit☆50Updated 3 years ago
- Practical Cheminformatics Blog Posts☆64Updated 2 weeks ago
- Python for chemoinformatics☆51Updated 6 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆63Updated 5 years ago
- A Python library for structural cheminformatics☆102Updated 2 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Speed virtual screening by 50X☆94Updated 2 years ago