davidbajusz / fpkitLinks
FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks
☆12Updated 6 months ago
Alternatives and similar repositories for fpkit
Users that are interested in fpkit are comparing it to the libraries listed below
Sorting:
- Web cards/apps describing peptides☆30Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- a protein descriptor for site prediction☆16Updated 6 years ago
- ☆30Updated 7 months ago
- RNA Structural Bioinformatics Crash Course & Data Science in Python☆11Updated 3 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Updated 4 years ago
- Computational Analysis of Novel Drug Opportunities☆40Updated last month
- docking visualization with py3dmol and streamlit☆24Updated 4 years ago
- ABC of chemoinformatics☆19Updated 7 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 6 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- ☆28Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆33Updated last year
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆20Updated last year
- MEGADOCK on Google Colaboratory☆20Updated 2 years ago
- ☆33Updated last year
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago
- PCA and normal mode analysis of proteins☆19Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 8 months ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago
- Dockerized Version of the DiffDock model from MIT☆13Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- Python tool for the discovery of similar 3D structural motifs across protein structures.☆35Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆43Updated 2 years ago