syntelly / img2smiles_generatorLinks
Img2SMILES generator
☆24Updated 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:
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 4 years ago
- ☆24Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- MD pharmacophores and virtual screening☆34Updated 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
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆25Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆17Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- A bayesian retrosynthesis algorithm☆13Updated 4 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆27Updated 4 years ago
- ☆23Updated 5 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 weeks ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 9 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Updated 6 years ago