jensengroup / fragbuilderView external linksLinks
fragbuilder is a tool to create, setup and analyze QM calculations on peptides.
☆15Oct 31, 2014Updated 11 years ago
Alternatives and similar repositories for fragbuilder
Users that are interested in fragbuilder are comparing it to the libraries listed below
Sorting:
- ☆16Apr 10, 2019Updated 6 years ago
- Fragment-based Molecular Expansion☆27Jan 11, 2024Updated 2 years ago
- Jupyter Notebooks for Molecular Dynamics☆42Jul 13, 2025Updated 7 months ago
- Surrogate-based black-box optimization method for molecular properties☆12Oct 22, 2022Updated 3 years ago
- ☆11Apr 22, 2024Updated last year
- A deep learning model to predict anticancer peptides.☆24Jul 10, 2019Updated 6 years ago
- some tools for working with protein (PDB) files in tensorflow☆11Jul 9, 2019Updated 6 years ago
- Python Modeling Interface☆14Dec 18, 2025Updated last month
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- ☆13Feb 23, 2024Updated last year
- A web app to convert a PyMOL PSE file or PDB file to a easy to implement NGL.js view that can be implemented easily on any site☆12Nov 12, 2021Updated 4 years ago
- Analysis and design of protein-protein or protein-peptide interactions based on atlas database.☆15Sep 27, 2022Updated 3 years ago
- Tool(s) for cleaning, munging and analysing PDB files for structural bioinformatics analysis.☆14May 29, 2019Updated 6 years ago
- Peptide Virtual Screening Pipeline☆12Jul 3, 2019Updated 6 years ago
- An open-source automated peptide synthesizer based on Arduino and Python☆13Dec 19, 2025Updated last month
- ESM-driven Pocket Cross Similarity☆15Aug 11, 2025Updated 6 months ago
- ☆13Sep 8, 2021Updated 4 years ago
- A simple Python library to generate model peptides☆95Nov 29, 2020Updated 5 years ago
- ☆16Dec 10, 2024Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 3 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆19Jul 18, 2025Updated 6 months ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆21Nov 6, 2024Updated last year
- ChEMBL Similarity Search☆17Nov 28, 2020Updated 5 years ago
- Computational chemistry with free and open source software☆17Feb 2, 2022Updated 4 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated last week
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆20Aug 13, 2024Updated last year
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 years ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆21Feb 11, 2025Updated last year
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆18Mar 18, 2019Updated 6 years ago
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- RaptorX-Property: a Standalone Package for Protein Structure Property Prediction☆19May 6, 2019Updated 6 years ago
- iFeature is a comprehensive Python-based toolkit for generating various numerical feature representation schemes from protein or peptide …☆195May 23, 2022Updated 3 years ago
- Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network☆44Jun 23, 2022Updated 3 years ago
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆23Feb 2, 2024Updated 2 years ago
- Contact Prediction ToolKit☆22Nov 11, 2025Updated 3 months ago
- 🌶️ An ecosystem in Python for working with the Biological Expression Language (BEL)☆136Jun 26, 2024Updated last year
- ☆25Dec 6, 2025Updated 2 months ago
- Jupyter Noteboks for lecture and assignments for CHEM 1000: Mathematics for Chemistry at University of Pittsburgh☆28Jan 12, 2026Updated last month