alexarnimueller / SMILES_generatorLinks
Generative RNN for molecule de novo design
☆19Updated 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:
- ☆21Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- RDKit code for the JCIM article☆17Updated 12 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆22Updated 9 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆29Updated 2 years ago
- ☆12Updated 4 years ago
- ☆26Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆11Updated 2 years ago
- ☆39Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆38Updated 4 years ago
- ☆33Updated last year
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆23Updated 4 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- ☆26Updated 2 years ago
- ☆17Updated 2 years ago