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nbehrnd

nbehrnd

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nbehrnd's repositories

datawarrior_saturate_Murcko_scaffolds

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

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date2name

Handling time-stamps and date-stamps in file names

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xyz2pov

Converts .xyz coordinate files to povray scenes

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commitizen

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

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denote

Simple notes for Emacs with an efficient file-naming scheme

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depict

SMILES Depiction Generator

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filetags

Management of simple tags within file names

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forimage

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

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Fortran-packages-list

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

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Fortran-related-books

Books with Fortran code, other than textbooks

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fpm-completions

Command-line completion functions for the Fortran Package Manager.

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fprettify

auto-formatter for modern fortran source code

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fragments

Molecular fragments and inorganic ligands for rapidly building structures

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free-science-books

Inspired by free-programming-books, here's free-science-books

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githug

Git your game on!

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guess-filename.py

Derive a file name according to old file name cues and/or PDF file content

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guidemol

GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit

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learnxinyminutes-docs

Code documentation written as code! How novel and totally my idea!

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markdownlint

Markdown lint tool

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Memacs

What did I do on February 14th 2007? Visualize your (digital) life in Org-mode

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mopac

Molecular Orbital PACkage

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numpy

The fundamental package for scientific computing with Python.

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openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

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pandoc

Universal markup converter

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rdkit

The official sources for the RDKit library

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Setzer

LaTeX editor written in Python with Gtk

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shell-novice

The Unix Shell

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two.avogadro.cc

Documentation and development website for Avogadro2

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WebPlotDigitizer

HTML5 based online tool to extract numerical data from plot images.

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xyz2mol

Converts an xyz file to an RDKit mol object

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