syntelly / img2smiles_generatorLinks
Img2SMILES generator
☆23Updated 4 years ago
Alternatives and similar repositories for img2smiles_generator
Users that are interested in img2smiles_generator are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆22Updated 3 weeks ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆22Updated last year
- ☆20Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆25Updated last year
- ☆27Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆15Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆25Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆22Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆27Updated 4 years ago
- A bayesian retrosynthesis algorithm☆13Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated this week
- Python for chemoinformatics☆51Updated 6 years ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Updated 4 years ago