cimm-kzn / CIMtools
☆14Updated 10 months ago
Related projects ⓘ
Alternatives and complementary repositories for CIMtools
- ☆28Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 6 months ago
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated 2 months ago
- Augmented Memory and Beam Enumeration implementation☆21Updated 5 months ago
- ☆33Updated 8 months ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆22Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- ☆26Updated last year
- Store your chemical data in a single file!☆12Updated 6 months ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- cime public repository☆33Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- ☆17Updated 9 months ago
- ☆13Updated 3 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago