UnixJunkie / molenc
MolEnc: a molecular encoder using rdkit and OCaml.
☆19Updated last week
Related projects: ⓘ
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆20Updated last month
- pains filter using rdktit☆11Updated 9 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 3 years ago
- ☆14Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆18Updated 6 months ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆50Updated 2 weeks ago
- ☆12Updated 5 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆10Updated 7 months ago
- A generative model for molecular generation via multi-step chemical reactions☆11Updated last month
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated last year
- ☆10Updated last year
- Virtual screening and cheminformatics utilities☆14Updated 8 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆22Updated last year
- ☆16Updated 4 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆11Updated 11 years ago
- Surrogate-based black-box optimization method for molecular properties☆13Updated last year
- PIDGINv4☆11Updated 2 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 2 years ago
- BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.☆9Updated 4 months ago
- faster docking☆18Updated 3 years ago
- Another Molecular String Representation☆11Updated 2 weeks ago
- Utilities for working with the RDKit☆20Updated 8 years ago
- Materials from the (virtual) 2021 RDKit UGM☆39Updated 2 years ago
- ☆35Updated last month