davidbajusz / fpkit
FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks
☆12Updated 3 years ago
Related projects: ⓘ
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆15Updated 5 years ago
- ☆27Updated 4 months ago
- MEGADOCK on Google Colaboratory☆14Updated 11 months ago
- Computational Analysis of Novel Drug Opportunities☆35Updated last month
- ☆19Updated 2 years ago
- ☆10Updated last year
- RNA Structural Bioinformatics Crash Course & Data Science in Python☆11Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆22Updated 5 months ago
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- Ligand binding site prediction and virtual screening☆12Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆26Updated 7 months ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆18Updated 6 years ago
- Benchmark interpretation of QSAR models☆14Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆13Updated 3 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆16Updated last year
- Python tool for the discovery of similar 3D structural motifs across protein structures.☆23Updated 10 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆9Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆23Updated this week
- Derivation of structural alerts from bioactivity data sets☆29Updated 8 years ago
- ☆9Updated 5 years ago
- a protein descriptor for site prediction☆16Updated 5 years ago
- Dockerized Version of the DiffDock model from MIT☆11Updated last year
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆37Updated last year
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆16Updated 4 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 9 years ago
- Peptide Virtual Screening Pipeline☆9Updated 5 years ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆17Updated 11 months ago