There are no reviews yet. Be the first to send feedback to the community and the maintainers!
Fragmenstein
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpseDnD-battler
A 5e D&D encounter simulator written for my own amusement to test some hypotheses.molecular_rectifier
Given an RDKit molecule that does not sanitise, correct it until it doesPython_SmallWorld_API
An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)rdkit_to_params
Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params filepyrosetta-help
Some scripts that I keep using over and over.Fragment-hit-follow-up-chemistry
A collection of notebooks and scripts for the prediction of follow-up compounds inDisplay-of-preset-Rosetta-NCAAs
What exactly are the non-canonical amino acids in the Rosetta database folder?Snippets-for-ColabFold
A collections of snippets for working with ColabFoldpyfurby
Raspberry Pi Zero W controlled FurbyChristmas_tree_protein
A Christmas tree proteinPyrosetta-documentarian
A class to help reverse engineer what what a Pyrosetta class does...JSME_notebook
JSME molecular editor in a Jupyter or Colab notebook in a hacky wayDTC-compchem-practical
Compchem practical for the University of Oxford Doctoral Training CentrePLIP-PyRosetta-hotspots-test
A proof-of-principle of using PLIP and PyRosetta as a substitute to Hotspot API and CCDC GoldDnD-encounter-simulator-site
The site for the DnD encounter similatorgist-import
GitHub Gist are handy snippets, which are meant to be copy-pasted into one's code... but what if you could import them?protein_fuser
A py3 script to fuse structures togetherDirEvo_tools
The new and improved server combining Pedel, Mutanalyst and much moreAtomicRenamer
Given a molecule label the atoms (names/labels) according to a reference ligand from the PDBMichelanglo-and-Venus
Topmost repository for the Michelanglo webapp, including the Venus functionality.validation_of_venus_ddG
Tests to assess the accuracy of Venus ddG calculationsAnd-the-protein-ligand-went-boom
A collection of various computational chemistry/biochemistry failsmutant_calculator
Now live on www.mutanalyst.comReplace-ligand
Example of how to replace a ligand with a similar in Rdkit and PyrosettaMichelaNGLo-api
A python module to interact with MichelaΙ΄Ι’Κo programmaticallyWikipedian-compounds
Parsing Wikipedia Chembox data for funMichelaNGLo-protein-analysis
protein module for Michelanglo and VENUS (handles the actual protein analysis)notebook-error-reporter
An idea on how to collect errors generated by other users using a notebook that was shared.tangents
mutational_scanning
Analysis of variants generated by mutational scanning for Carlos G Acevedo-Rocha et al 2017MED27_analysis
Analysis of variants of MED27 (no mutant data is stored here)Various-scripts-rosetta-pymol
scripts for Rosetta and PyMol stuffMichelaNGLo-human-protein-data
pickled files containing protein data for humansmutagenesis
Python DNA mutagenesis model and moreSLC38A3_analysis
SLC38A3 protein modellingEpistasis_Calculator
PrettyFastaJS
Script to embed in a pretty way a fasta file in a website, such as blogEV-D68-3C-protease
Follow-up suggestions for EV-D68 3C protease fragment-based drug-discovery campaign of ASAP consortiumPRKG2_analysis
In silico analysis of the cGMP-dependent protein kinase 2 (PRKG2 encoded)MEF2C_analysis
Analysis of variants of MEF2CConsurfDB-client-API
A Python3 module to requests information from the ConsurfDB server and perform several operations (_e.g._ reindexing) with grade files and PDB files πβοΈπSARS-CoV-2_CL3_covalent_docking
This is junk a junkyard for code salvaging. Please see Fragmenstein insteadArthorian-Quest
An experiment in using Arthor (arthor.docking.org) by NextMove and filtering the results with FragmensteinPoised-Fragment-library-design
The design of a fragment library that is sociably poised for the XChem in house synthesis robotcrysalin
Engineering crysalin latticeLove Open Source and this site? Check out how you can help us