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:
- ☆45Updated 3 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆119Updated 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 8 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- Python for chemoinformatics☆112Updated 4 years ago
- ☆32Updated 6 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- Structure-informed machine learning for kinase modeling☆59Updated last week
- Molecular standardisation tool☆77Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆96Updated 2 months ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- ☆28Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Practical Cheminformatics Blog Posts☆67Updated last week
- A Python library for structural cheminformatics☆103Updated 2 months ago
- Kinase-focused fragment library☆67Updated this week
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆79Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Speed virtual screening by 50X☆97Updated 2 years ago
- Everything to do with the Mur Ligase Project☆29Updated 10 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Updated 5 years ago
- Molecular docking with Alchemical Interaction Grids☆30Updated 2 months ago
- ☆76Updated 3 years ago
- blogpost notebooks☆20Updated 5 years ago