dkoes / show_contactsLinks
PyMOL Plugin for displaying polar contacts
☆17Updated 6 years ago
Alternatives and similar repositories for show_contacts
Users that are interested in show_contacts are comparing it to the libraries listed below
Sorting:
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago
- The code for the QuickVina homepage.☆33Updated 2 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆10Updated 6 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Contact map analysis for biomolecules; based on MDTraj☆45Updated 7 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 6 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆22Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Autodock/Vina plugin for PyMol by Daniel Seeliger☆27Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Updated 4 months ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- ☆31Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 5 months ago
- ☆27Updated 3 years ago
- Open-source online virtual screening tools for large databases☆28Updated last year
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago