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4f2ec84e7b
* update .gitignore * foundation for 3D descriptors move PBF into core * cleanup work * a bit more cleanup * move the principal moments calc to MolTransforms * cleanup * cleanups * add caching of the principal moments and values * do not include the 3D descriptors in MolDescriptors.h * the properties are computed * add PMI descriptors and tests * add tests for NPR descriptors * return 0 when the largest PMI is zero * PMI edge case tests * NPR edge case tests * PBF edge case tests * PBF edge case tests * more edge cases * add a few more 3d descriptors * add defns to docs * tests for the new descriptors * add versions to new descriptors * add 3d descriptors to python wrapper * add eigen support to the travis build * try to get non-windows builds working * remove computeCovarianceMatrix() from java wrapper * make pmi property names "private"
72 lines
2.7 KiB
OpenEdge ABL
72 lines
2.7 KiB
OpenEdge ABL
/*
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* $Id$
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*
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* Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
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* All rights reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are
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* met:
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*
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* * Redistributions of source code must retain the above copyright
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* notice, this list of conditions and the following disclaimer.
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* * Redistributions in binary form must reproduce the above
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* copyright notice, this list of conditions and the following
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* disclaimer in the documentation and/or other materials provided
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* with the distribution.
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* * Neither the name of Novartis Institutes for BioMedical Research Inc.
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* nor the names of its contributors may be used to endorse or promote
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* products derived from this software without specific prior written permission.
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*
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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*/
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%{
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#include <GraphMol/Conformer.h>
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#include <GraphMol/MolTransforms/MolTransforms.h>
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#include <Geometry/point.h>
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%}
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%typemap(javacode) RDKit::Conformer %{
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public void setSwigCMemOwn(boolean cMemoryOwn) {
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swigCMemOwn = cMemoryOwn;
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}
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%}
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%include <GraphMol/Conformer.h>
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%extend RDKit::Conformer {
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/* From MolTransforms.h */
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RDGeom::Point3D computeCentroid(bool ignoreHs=true) {
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return MolTransforms::computeCentroid(*($self), ignoreHs);
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}
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RDGeom::Transform3D *computeCanonicalTransform(const RDGeom::Point3D *center=0,
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bool normalizeCovar=false,
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bool ignoreHs=true) {
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return MolTransforms::computeCanonicalTransform(*(self), center, normalizeCovar, ignoreHs);
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}
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void transformConformer(const RDGeom::Transform3D &trans) {
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MolTransforms::transformConformer(*($self), trans);
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}
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void canonicalizeConformer(const RDGeom::Point3D *center=0,
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bool normalizeCovar=false, bool ignoreHs=true) {
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MolTransforms::canonicalizeConformer(*($self), center, normalizeCovar, ignoreHs);
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}
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}
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