Commit 4edd6f45 authored by sruizcarmona's avatar sruizcarmona

new sdtether and sdrmsd dani versions

parent af94caf8
#! /usr/bin/env python
#
# Calculate SMART RMSD with or without molecular superposition (FIT or NOFIT)
# Script distributed under GNU LGPL 3.0 along RDOCK software.
# Script distributed under GNU LGPL 3.0 along rDock software.
#
# This algorithm takes into account molecular automorphism. That is, it identifies
# molecules which are the same but might have atom orders changed and still be able to
......
#! /usr/bin/env python
#
# Substitute for rbtether of RDock. Will align input molecules to a reference fragment defined by a smarts string,
# it will add a TETHERED ATOM property field to the output SDF that is correctly understood by RDOCK
# RDock will restrain the matching atom positions to the reference molecule coordinates.
# Substitute for rbtether of rDock. Will align input molecules to a reference fragment defined by a smarts string,
# it will add a TETHERED ATOM property field to the output SDF that is correctly understood by rDock
# rDock will restrain the matching atom positions to the reference molecule coordinates.
#
# Initially implemented with a conformational search algorithm to better match target coordinates.
# But had problems with OBabel FF generating non-sense conformers. So in this version the conformer search is commented out.
......@@ -10,7 +10,7 @@
# dimished or even vanish if the SMARTS string is defined for a rigid region (like a ring).
# I'm still trying to incorporate somehow this conformational search.
#
# Script distributed under GNU LGPL 3.0 along RDOCK software.
# Script distributed under GNU LGPL 3.0 along rDock software.
#
# Author: Daniel Alvarez-Garcia
# Date: 08-11-2013
......
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