Skip to content

Program for manipulations with molecules and performing computations with them

License

Notifications You must be signed in to change notification settings

yurivict/ChemWiz

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

ChemWiz

Program for manipulations with molecules and performing computations with them

This program is pre-alpha and doesn't do anything useful yet

Build instructions

In order to build ChemWiz, you first need to clone it with submodules:

git clone --recurse-submodules https://github.com/yurivict/ChemWiz.git

Then you need to install all dependencies listed below.

Dependencies

Build tools

  • GNU Make
  • C++ compiler
  • qmake (part of Qt5)

Header-only libraries (build-time)

Libraries used only during build

  • pugixml: to parse XML for the executable that is only used during build

Reglar library dependencies

  • MuJS: for running JavaScript code that is used for scripting (https://mujs.com/)
  • OpenSSL: for crypto used to access https:// URLs
  • OpenBLAS: used by the 'rmsd' code for matrix computations
  • SQLite3: to save results and persistent state across runs. The library is loaded dynamically by the JS code, the executable isn't linked with it.
  • Qhull: to compute convex hulls of molecules (https://github.com/qhull/qhull)
  • (optional) OpenBabel: for parsing molecules in SMILES format (http://openbabel.org/wiki/Main_Page)
  • (optional) libdsrpdb: for parsing proteins in the PDB format (or perhaps any large and complex molecules) (https://graphics.stanford.edu/~drussel/pdb/)
  • Qt5 components: core and webenginewidgets (used only by the browser in qt5-QtWebEngine-browser/)

Run-time dependencies

  • (optional) Jmol: for converting molecules to 3-D images, the executable 'jmoldata' is run from the scripts (http://jmol.sourceforge.net/)
  • (optional) ffmpeg: for converting frames (images) to movies, the executable 'ffmpeg' is run from the scripts (https://www.ffmpeg.org/)

All optional library dependencies have corresponding build switches in the form USE_xx.

External code used as modules

Relevant bug reports

About

Program for manipulations with molecules and performing computations with them

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages