PDBClean helps create a curated ensemble of molecular structures
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Updated
Jul 16, 2024 - Jupyter Notebook
PDBClean helps create a curated ensemble of molecular structures
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
macromolecular crystallography library and utilities
Working with molecular structures in pandas DataFrames
Bayesian Illumination is an accelerated generative model for optimization of small molecules.
A collection of molecular optimisers and property calculators for use with stk.
The architector python package - for 3D metal complex design. C22085
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
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
WebGL protein viewer
Image-processing software for cryo-electron microscopy
My configuration for UCSF ChimeraX
Script to facilitate the making of horizontal scripts
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars
SubFormer-Spec: Implementation of the graph Spectral token with SubFormer architecture
Visualizations of macromolecular structures with UCSF ChimeraX
Dashboard application to explore statistical features of the molecular datasets contained in the WS22 database.
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
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.
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