[chimera-dev] Using chimera.BondRot
build at chimie.ups-tlse.fr
Thu Apr 16 11:06:24 PDT 2009
Dear Chimera developers
We want to generate structures (ligand+protein) in which
we impose a variation (0 to 360 degrees, with step of 1 or
5, 10 degrees) of one or two dihedrals of the ligand.
We want to use Chimera to select interactively, a list of
dihedrals, and launch a script which do the rotations, produce
PDB structures, save them. After we want to do another
processing but using our own code (and perhaps including
a new extension GUI, python, we work under Windows XP).
We want to use BondRot functions, so we have explored module
StructMeasure (and other related files ... BondObject.h) in
order to understand how we can use this feature.
We have done some experiments using a modified version
of this extension so that we can select and rotate dihedrals
as we want.
If we make a script or a new extension, and let original StructMeasure
module in place, we have problems. When we add a bond rotation using
an expression such as: br = chimera.BondRot(bond) the panel AdjustTorsions
of StructMeasure is always loaded.
We would like to know if we can do our task without the use of
chimera.BondRot , or if we can use it independently of
Fred Rodriguez, Mansi Trivedi
Laboratoire de Synthèse et Physicochimie
de Molécules d'Intérêt Biologique
UMR 5068 CNRS / Université Paul Sabatier
118 Route de Narbonne
31062 TOULOUSE cedex 9, France
vce: 05.61.55.85.66 - fax: 33 (0)126.96.36.199.11
elm: build at chimie.ups-tlse.fr
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