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:
- ☆46Updated 3 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- ☆28Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆57Updated this week
- Python for chemoinformatics☆51Updated 6 years ago
- Ligand bioactivity prediction☆58Updated last year
- Python for chemoinformatics☆114Updated 4 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- ☆31Updated 5 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆73Updated last year
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆49Updated 3 months ago
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- ☆65Updated 6 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Practical Cheminformatics Blog Posts☆66Updated last week
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆106Updated last month
- A Python library for structural cheminformatics☆102Updated 4 months ago
- Molecular standardisation tool☆77Updated 5 years ago
- ☆74Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆64Updated 2 years ago
- ☆28Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆103Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- Useful functions for working with small molecules☆53Updated 7 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago