LindeSchoenmaker / SMILES-corrector
☆23Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for SMILES-corrector
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Deep learning for compound price prediction☆19Updated 3 months ago
- ☆16Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ☆22Updated 3 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆44Updated 4 years ago
- ☆22Updated 5 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- ☆13Updated 10 months ago
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 4 years ago
- Yet another ML method comparison☆17Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆26Updated 9 months ago
- cime public repository☆33Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features☆15Updated 5 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- ☆33Updated 8 months ago
- ☆26Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- ☆25Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆28Updated last year