LindeSchoenmaker / SMILES-correctorLinks
☆28Updated last year
Alternatives and similar repositories for SMILES-corrector
Users that are interested in SMILES-corrector are comparing it to the libraries listed below
Sorting:
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- Deep learning for compound price prediction☆19Updated 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
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 8 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last week
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆20Updated last year
- ☆23Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- ☆28Updated 2 years ago
- ☆37Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆27Updated last year
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆31Updated last year
- ☆19Updated 10 months ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 4 years ago
- ☆23Updated last year
- ☆25Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆16Updated 3 years ago
- ☆46Updated 4 years ago