napoles-uach / Medium_Mol
☆11Updated 4 months ago
Related projects: ⓘ
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated last year
- ☆14Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 3 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 6 years ago
- Interactive plots with chemical structures☆15Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆9Updated 2 years ago
- ☆12Updated last year
- ☆12Updated 5 years ago
- Matrix factorization and deep learning for molecular property prediction☆12Updated 5 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 3 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆11Updated 7 months ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆14Updated 9 months ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆24Updated 3 years ago
- Web cards/apps describing peptides☆23Updated last year
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated last year
- Hierarchical template correction for chemical reactions☆14Updated last month
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆14Updated 3 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆11Updated 7 years ago
- Downloads USPTO patents and finds molecules related to keyword queries☆43Updated 9 months ago
- Make valid molecular graphs!☆22Updated 6 months ago
- ☆18Updated last year
- ☆16Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆12Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated last year
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆13Updated 3 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆16Updated 2 years ago
- ☆13Updated last year
- ☆22Updated 4 months ago