Merck / DeepNeuralNet-QSARLinks
☆65Updated 7 years ago
Alternatives and similar repositories for DeepNeuralNet-QSAR
Users that are interested in DeepNeuralNet-QSAR are comparing it to the libraries listed below
Sorting:
- Molecular standardisation tool☆77Updated 5 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆28Updated 8 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆54Updated last month
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- DeltaVina scoring function☆42Updated 8 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- Materials from the 2016 RDKit UGM☆41Updated 8 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆96Updated 2 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆78Updated 3 years ago
- ☆45Updated 3 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- An integrated negative design python library for desirable HTS/VS database design☆46Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- ☆32Updated 7 months ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- An implementation of Delaney's ESOL method using the RDKit☆61Updated 7 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- ☆65Updated 4 years ago
- Python for chemoinformatics☆113Updated 4 years ago
- pythonic interface to virtual screening software☆91Updated 3 months ago