napoles-uach / Medium_MolLinks
☆11Updated last year
Alternatives and similar repositories for Medium_Mol
Users that are interested in Medium_Mol are comparing it to the libraries listed below
Sorting:
- ☆14Updated 3 years ago
- ☆14Updated 2 years ago
- Hierarchical template correction for chemical reactions☆19Updated last year
- Data repository for pkasolver☆13Updated 3 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆12Updated 7 years ago
- ☆17Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 3 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Updated 6 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Updated 4 years ago
- ☆13Updated last year
- ☆17Updated 3 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- ☆13Updated 4 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆17Updated 2 years ago
- Official repository for multitask deep learning models.☆20Updated 5 years ago
- Paper for release☆11Updated 4 years ago
- Interactive plots with chemical structures☆15Updated 6 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Updated 7 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Updated 5 years ago
- ☆14Updated 3 years ago
- docking visualization with py3dmol and streamlit☆25Updated 4 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated last week