Merck / MolPROPLinks
fuses molecular language and graph representation for property prediction
☆17Updated last year
Alternatives and similar repositories for MolPROP
Users that are interested in MolPROP are comparing it to the libraries listed below
Sorting:
- ☆26Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- ☆26Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 3 months ago
- ☆22Updated 9 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆20Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Examples of MolScore implementations☆9Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated last week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- ☆17Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Diffusion-based molecule conformer generation☆41Updated last year
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 3 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆15Updated 3 years ago
- ☆28Updated last year
- ☆12Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆51Updated 7 months ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- ☆26Updated 2 years ago
- ☆14Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- ☆56Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year