CanisW / TF3PLinks
Three-dimensional force fields fingerprints
☆28Updated 3 years ago
Alternatives and similar repositories for TF3P
Users that are interested in TF3P are comparing it to the libraries listed below
Sorting:
- ☆37Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆25Updated 5 years ago
- ☆38Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- ☆55Updated last year
- Conformer multi-instance machine Learning☆59Updated last month
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- ☆75Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆47Updated 5 years ago
- ☆39Updated 5 years ago
- ☆14Updated 3 years ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- graph generative model for molecule☆40Updated 5 years ago
- ☆28Updated 3 years ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆23Updated 5 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago