schrodinger / schrodingerdeepchemLinks
Deep-learning models for Drug Discovery and Quantum Chemistry
☆28Updated 8 years ago
Alternatives and similar repositories for schrodingerdeepchem
Users that are interested in schrodingerdeepchem are comparing it to the libraries listed below
Sorting:
- pythonic interface to virtual screening software☆91Updated 3 months ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆51Updated 7 months ago
- ☆45Updated 3 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- Practical Cheminformatics Blog Posts☆67Updated 2 weeks ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- ☆76Updated 3 years ago
- ☆28Updated 3 years ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆29Updated 2 years ago
- Kinase-focused fragment library☆67Updated last month
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆99Updated 9 months ago
- ☆77Updated 2 years ago
- ☆31Updated 5 years ago
- Materials from the 2016 RDKit UGM☆41Updated 8 years ago
- Molecular docking with Alchemical Interaction Grids☆30Updated last month
- A foundational package for molecular predictive modelling☆94Updated last year
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year