alexarnimueller / SMILES_generatorLinks
Generative RNN for molecule de novo design
☆18Updated 3 years ago
Alternatives and similar repositories for SMILES_generator
Users that are interested in SMILES_generator are comparing it to the libraries listed below
Sorting:
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆20Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆12Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 4 years ago
- ☆26Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆28Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆12Updated 4 years ago
- blogpost notebooks☆20Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆20Updated 7 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- ☆23Updated 4 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆24Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- ☆33Updated last year
- RDKit code for the JCIM article☆16Updated 12 years ago
- ☆38Updated 4 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year