hutchisonlab / molecular-entropiesLinks
Data and analysis scripts for understanding molecular entropies, including conformer flexibility
☆12Updated 4 years ago
Alternatives and similar repositories for molecular-entropies
Users that are interested in molecular-entropies are comparing it to the libraries listed below
Sorting:
- ☆11Updated 7 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Updated last year
- ☆13Updated 6 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Updated 4 years ago
- ☆14Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 4 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 9 months ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Updated last month
- ☆12Updated 7 years ago
- ☆14Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- Paper for release☆11Updated 4 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- ☆17Updated 2 years ago
- ☆10Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- pains filter using rdktit☆10Updated 10 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Surrogate-based black-box optimization method for molecular properties☆12Updated 3 years ago
- ☆27Updated last week
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆17Updated 3 years ago