Bammellab web page contents

Responsive web app that returns possible structures isomers for an organic molecule.

Molecular substructure graph attention network for molecular property identification in drug discovery. This is the starting point for my thesis project and is the fork of a repository from the paper https://doi.org/10.1016/j.patcog.2022.108659

Dashboard application to explore statistical features of the molecular datasets contained in the WS22 database.

Retrieve the molecules from the ChEBI site, and parse them and extract the information important for the execution of the Nauty mckay algorithm.

Extension for creating visualizations of distance restraints in PyRy3D Chimera Extension

Bash Script to iterate through .TIF Images in a folder and run the OSRA program to attempt to convert the TIF images into ChemDraw files (.CDXML).

Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes

Simple Package to calculate Molecular Weight of Compound with Brackets and Numbers.

Open source molecular dynamics analysis tools for GROMACS

The templete for the web interactive ESF maps

My configuration for UCSF ChimeraX

Folder containing the analysis code in C++/Python in MARTINI or SDK

Origin of LIFE Research Project.

MSP - Molecular Structure Predictor

POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.

A Transfer Learning Framework for Organic Solar Cell Prediction using Multi Input Single Output Neural Networks