davidbajusz / fpkitLinks
FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks
☆12Updated 2 months ago
Alternatives and similar repositories for fpkit
Users that are interested in fpkit are comparing it to the libraries listed below
Sorting:
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Updated 3 years ago
- Computational Analysis of Novel Drug Opportunities☆39Updated 3 months ago
- ☆30Updated 3 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- RNA Structural Bioinformatics Crash Course & Data Science in Python☆11Updated 2 years ago
- a protein descriptor for site prediction☆16Updated 6 years ago
- Interactive Python notebooks for PDBe API training☆55Updated 2 months ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 2 years ago
- PCA and normal mode analysis of proteins☆18Updated last year
- ☆32Updated 8 months ago
- ABC of chemoinformatics☆18Updated 7 years ago
- docking visualization with py3dmol and streamlit☆24Updated 4 years ago
- MEGADOCK on Google Colaboratory☆17Updated last year
- Bioinformatics and Cheminformatics protocols for peptide analysis☆43Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆24Updated 4 months ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- HoTS: Sequence-based prediction of binding regions and drug-target interactions.☆26Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22Updated 3 years ago
- Web cards/apps describing peptides☆29Updated 2 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Structural space exploration of AlphaFold DB☆12Updated 3 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- ☆21Updated last year