nbehrnd Goto Github PK

appendfilename

Intelligent appending text to file names, considering file extensions and file tags

armsd

Pairwise structural comparison of .xyz, a fork of aRMSD to work without PyInstaller in Linux. Note the project «aRMSD-minimalWindowsSupport», too.

armsd-compiler

Since the original compile_aRMSD.py for Windows in aRMSD/aRMSD seems to be broken, a correction with flake8/pylint and http://pep8online.com. Comments by testers are welcome.

armsd-minimalwindowssupport

This provides the minimal support to work at all with aRMSD in Windows 7 (32 bit, Python 2.7; or 64 bit, Python 3.6).

bader_article

«Putting Fortran's object-related features to practical use» a draft prepared by the late Reinhold Bader (1966-2024)

chembrows

clustergen_iteration

iteration DMAX and CLUS for two .cif

clustergen_tools

Scripts to faciliate programmatic dimer and cluster generation with CLUSTERGEN

commitizen

Create committing rules for projects :rocket: auto bump versions :arrow_up: and auto changelog generation :open_file_folder:

conformer-scoring

Data and scripts relevant to an evaluation of force field methods for conformer scoring

cx_freezesetup

example of a setup.py for cx_Freeze; credit belongs entirely to Les recettes de Python de Tyrtamos

datawarrior_clustersort

sort DataWarrior clusters and relabel their molecules accordingly

datawarrior_conformer_export

Eventually export the conformation in DataWarrior's 3D structure window as .sdf

datawarrior_conformer_filter

retrieve low-energy conformers generated by DataWarrior

datawarrior_pdf_export

an alternative pdf export of an array of computed properties by DataWarrior

datawarrior_saturate_murcko_scaffolds

Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.

date2name

Handling time-stamps and date-stamps in file names

dek_vs_svg

An Anki deck about DEK, a form of German stenography, built with public domain .svg illustrations found in wikimedia

dek_wikimedia

denote

Simple notes for Emacs with an efficient file-naming scheme

depict

SMILES Depiction Generator

dist_vec_ret

einfuehrung_in_unix

Begleitmaterial zu meinem Unix Tutorial (Deutsch)

filetags

Management of simple tags within file names

forimage

A Fortran library for reading and writing images. Please note that ForImage is currently under development.

fortran-packages-list

List of projects that can be built with the Fortran Package Manager

fortran-related-books

Books with Fortran code, other than textbooks

fpm-completions

Command-line completion functions for the Fortran Package Manager.

fprettify

auto-formatter for modern fortran source code

fragments

Molecular fragments and inorganic ligands for rapidly building structures