schrodinger / schrodingerdeepchemLinks
Deep-learning models for Drug Discovery and Quantum Chemistry
☆27Updated 8 years ago
Alternatives and similar repositories for schrodingerdeepchem
Users that are interested in schrodingerdeepchem are comparing it to the libraries listed below
Sorting:
- ☆45Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆51Updated 6 months ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- ☆65Updated 7 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- Molecular standardisation tool☆77Updated 5 years ago
- ☆28Updated 3 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- ☆31Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated last month
- Python for chemoinformatics☆113Updated 4 years ago
- ☆29Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Kinase-focused fragment library☆67Updated last week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated 3 weeks ago
- Practical Cheminformatics Blog Posts☆66Updated last week
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- ☆77Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Boosting Docking-Based Virtual Screening with Deep Learning☆32Updated 5 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago