A simple program for viewing 2D pictures of chemical structures and matching SMARTS patterns against them.
C++ C Python
Switch branches/tags
Nothing to show
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Failed to load latest commit information.
build_utils
test_dir
CMakeLists.txt
LICENSE
MolDisplay2DWidget.H
MolDisplay2DWidget.cc
MolDraw2D.H
MolDraw2D.cc
MolDraw2DQt.H
MolDraw2DQt.cc
MoleculeDrawingClasses.docx
QT4SelectItems.H
QT4SelectItems.cc
QTGet2Strings.H
QTGet2Strings.cc
RDKitSVMainWindow.H
RDKitSVMainWindow.cc
RDKitSVPanel.H
RDKitSVPanel.cc
RDKitSVSettings.H
RDKitSVSettings.cc
README
rdkitsv_main.cc
stddefs.H

README

This project contains a simple Qt-based program for displaying 2D
molecule depictions and matching SMARTS patterns against them.  It
uses the RDKit (www.rdkit.org) cheminformatics toolkit for the
molecule handling.  It is primarily a vehicle for development of new
drawing classes to replace the current ones in the RDKit toolkit.  It
is, however, useful in its own right.

It requires Qt5, Boost 1.54 or similar, RDKit at least 2013_03 and
cmake version 2.8.9 or higher.

It has only been tried on linux machines (Centos 6 and Ubuntu 14.04).
There's no reason in principle why it shouldn't work on Windows and
Macs, but I have nothing on which to try this.

davidacosgroveaz@gmail.com