programs and scripts for molecular structure analysis
☆11Mar 3, 2025Updated 11 months ago
Alternatives and similar repositories for structurework
Users that are interested in structurework are comparing it to the libraries listed below
Sorting:
- ☆13May 15, 2024Updated last year
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- ☆22May 15, 2019Updated 6 years ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 4 months ago
- RaptorX-Property: a Standalone Package for Protein Structure Property Prediction☆19May 6, 2019Updated 6 years ago
- Predict protein local properties using sequence or profile information.☆23Nov 16, 2020Updated 5 years ago
- ☆27Feb 12, 2025Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆27Jul 2, 2024Updated last year
- Fast and accurate prediction of coiled coil domains in protein sequences. ☆27Dec 17, 2023Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Open-source online virtual screening tools for large databases☆35Dec 20, 2025Updated 2 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Jan 22, 2026Updated last month
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- Learning materials for the 3000788 Introduction to Computational Molecular Biology course☆23Nov 19, 2025Updated 3 months ago
- Adaptive string method implementation in AmberTools23 and Amber22☆14Jan 7, 2025Updated last year
- Some collected tools for molecular simulation pipelines☆43Aug 18, 2018Updated 7 years ago
- Statistical Mechanics for Chemistry and Biology☆13Updated this week
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- sailVina用于Linux的反向对接脚本☆10Feb 14, 2021Updated 5 years ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆10Oct 2, 2025Updated 4 months ago
- The files used for the introductory python for chemistry worshop☆10Sep 23, 2023Updated 2 years ago
- Home of the Martini 3 Sterol Parameters☆13Oct 10, 2023Updated 2 years ago
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆32Jan 22, 2026Updated last month
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- A Python3 script for removal of outlier sequences from a multiple sequence alignment (FASTA format).☆10Jan 26, 2025Updated last year
- Session material and solutions for the Beginner's Python course at the AstraZeneca Code Club☆20Jul 20, 2023Updated 2 years ago
- DeepAlign: the protein structure analysis toolkit☆41Jan 2, 2020Updated 6 years ago
- Code for the paper "Hone as You Read: A Practical Type of Interactive Summarization"☆12May 6, 2021Updated 4 years ago
- Inpainting protein sequence and structure☆12Nov 10, 2023Updated 2 years ago
- pretrained LookingGlass language model for biological read-length DNA sequences, and related models derived from transfer learning☆15Feb 19, 2026Updated last week
- Sequence-based protein solubility predictor☆11Apr 1, 2020Updated 5 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- Display PackedPose objects, Pose objects, or PDB files within a Jupyter notebook and Google Colab☆11Oct 16, 2022Updated 3 years ago
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated last year
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆14May 1, 2023Updated 2 years ago
- Code that powers the giant LED MBTA map on my wall☆13Jun 3, 2018Updated 7 years ago
- A collection of frequency scale factors from various sources.☆15Mar 15, 2023Updated 2 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 20, 2025Updated 11 months ago