• Stars
    star
    3
  • Rank 3,943,047 (Top 79 %)
  • Language Mako
  • License
    MIT License
  • Created about 7 years ago
  • Updated 8 months ago

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

The new and improved server combining Pedel, Mutanalyst and much more

More Repositories

1

Fragmenstein

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
Python
172
star
2

DnD-battler

A 5e D&D encounter simulator written for my own amusement to test some hypotheses.
Python
76
star
3

molecular_rectifier

Given an RDKit molecule that does not sanitise, correct it until it does
Python
36
star
4

Python_SmallWorld_API

An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
Python
32
star
5

MichelaNGLo-app

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
Mako
25
star
6

rdkit_to_params

Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file
Python
22
star
7

pyrosetta-help

Some scripts that I keep using over and over.
Python
17
star
8

Fragment-hit-follow-up-chemistry

A collection of notebooks and scripts for the prediction of follow-up compounds in
Jupyter Notebook
10
star
9

Display-of-preset-Rosetta-NCAAs

What exactly are the non-canonical amino acids in the Rosetta database folder?
Python
9
star
10

Snippets-for-ColabFold

A collections of snippets for working with ColabFold
Python
8
star
11

pyfurby

Raspberry Pi Zero W controlled Furby
Python
8
star
12

Christmas_tree_protein

A Christmas tree protein
6
star
13

Pyrosetta-documentarian

A class to help reverse engineer what what a Pyrosetta class does...
Python
6
star
14

JSME_notebook

JSME molecular editor in a Jupyter or Colab notebook in a hacky way
Python
4
star
15

DTC-compchem-practical

Compchem practical for the University of Oxford Doctoral Training Centre
Jupyter Notebook
4
star
16

PLIP-PyRosetta-hotspots-test

A proof-of-principle of using PLIP and PyRosetta as a substitute to Hotspot API and CCDC Gold
Python
4
star
17

DnD-encounter-simulator-site

The site for the DnD encounter similator
Python
4
star
18

gist-import

GitHub Gist are handy snippets, which are meant to be copy-pasted into one's code... but what if you could import them?
Python
3
star
19

protein_fuser

A py3 script to fuse structures together
Python
3
star
20

AtomicRenamer

Given a molecule label the atoms (names/labels) according to a reference ligand from the PDB
Python
3
star
21

Michelanglo-and-Venus

Topmost repository for the Michelanglo webapp, including the Venus functionality.
Shell
3
star
22

validation_of_venus_ddG

Tests to assess the accuracy of Venus ddG calculations
Python
3
star
23

And-the-protein-ligand-went-boom

A collection of various computational chemistry/biochemistry fails
3
star
24

mutant_calculator

Now live on www.mutanalyst.com
JavaScript
2
star
25

Replace-ligand

Example of how to replace a ligand with a similar in Rdkit and Pyrosetta
Python
2
star
26

MichelaNGLo-api

A python module to interact with MichelaษดษขสŸo programmatically
Python
2
star
27

Wikipedian-compounds

Parsing Wikipedia Chembox data for fun
2
star
28

MichelaNGLo-protein-analysis

protein module for Michelanglo and VENUS (handles the actual protein analysis)
Python
2
star
29

notebook-error-reporter

An idea on how to collect errors generated by other users using a notebook that was shared.
Python
2
star
30

tangents

Python
1
star
31

mutational_scanning

Analysis of variants generated by mutational scanning for Carlos G Acevedo-Rocha et al 2017
MATLAB
1
star
32

MED27_analysis

Analysis of variants of MED27 (no mutant data is stored here)
Python
1
star
33

Various-scripts-rosetta-pymol

scripts for Rosetta and PyMol stuff
Python
1
star
34

MichelaNGLo-human-protein-data

pickled files containing protein data for humans
1
star
35

SLC38A3_analysis

SLC38A3 protein modelling
Python
1
star
36

mutagenesis

Python DNA mutagenesis model and more
Python
1
star
37

Epistasis_Calculator

Python
1
star
38

PrettyFastaJS

Script to embed in a pretty way a fasta file in a website, such as blog
JavaScript
1
star
39

EV-D68-3C-protease

Follow-up suggestions for EV-D68 3C protease fragment-based drug-discovery campaign of ASAP consortium
Jupyter Notebook
1
star
40

ConsurfDB-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 ๐Ÿโ†”๏ธ๐Ÿ„
Python
1
star
41

PRKG2_analysis

In silico analysis of the cGMP-dependent protein kinase 2 (PRKG2 encoded)
1
star
42

MEF2C_analysis

Analysis of variants of MEF2C
Python
1
star
43

SARS-CoV-2_CL3_covalent_docking

This is junk a junkyard for code salvaging. Please see Fragmenstein instead
Python
1
star
44

Arthorian-Quest

An experiment in using Arthor (arthor.docking.org) by NextMove and filtering the results with Fragmenstein
Python
1
star
45

Poised-Fragment-library-design

The design of a fragment library that is sociably poised for the XChem in house synthesis robot
Jupyter Notebook
1
star
46

crysalin

Engineering crysalin lattice
Python
1
star