Searched defs:ignoreHs (Results 1 – 8 of 8) sorted by relevance
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolTransforms/Wrap/ |
| H A D | rdMolTransforms.cpp | 27 bool normalizeCovar = false, bool ignoreHs = true) { in computeCanonTrans()
48 bool ignoreHs, const python::object &weights) { in computePrincAxesMomentsHelper()
96 bool ignoreHs, const python::object &weights) { in computePrincAxesMoments()
102 bool ignoreHs, const python::object &weights) { in computePrincAxesMomentsFromGyrationMatrix()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ShapeHelpers/ |
| H A D | ShapeUtils.cpp | 62 bool ignoreHs) { in getConfDimensions()
104 bool ignoreHs) { in tverskyIndex()
115 bool ignoreHs) { in tverskyIndex()
149 bool ignoreHs) { in tanimotoDistance()
160 bool ignoreHs) { in tanimotoDistance()
193 bool ignoreHs, bool allowReordering) { in protrudeDistance()
205 bool ignoreHs, bool allowReordering) { in protrudeDistance()
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| H A D | ShapeEncoder.cpp | 26 double stepSize, int maxLayers, bool ignoreHs) { in EncodeShape()
33 double stepSize, int maxLayers, bool ignoreHs) { in EncodeShape()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ShapeHelpers/Wrap/ |
| H A D | rdShapeHelpers.cpp | 110 bool ignoreHs = true) { in EncodeMolShape()
129 int maxLayers = -1, bool ignoreHs = true) { in tverskyMolShapes()
140 int maxLayers = -1, bool ignoreHs = true) { in tanimotoMolShapes()
150 int maxLayers = -1, bool ignoreHs = true, in protrudeMolShapes()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolTransforms/ |
| H A D | MolTransforms.cpp | 44 RDGeom::Point3D computeCentroid(const Conformer &conf, bool ignoreHs) { in computeCentroid()
64 double &zz, bool normalize, bool ignoreHs, in computeCovarianceTerms()
103 bool ignoreHs) { in computeCovarianceMatrix()
119 double &yz, double &zz, bool ignoreHs, in computeInertiaTerms()
151 Eigen::Vector3d &moments, bool ignoreHs, in computePrincipalAxesAndMoments()
206 Eigen::Vector3d &moments, bool ignoreHs, bool force, in computePrincipalAxesAndMomentsFromGyrationMatrix()
264 bool ignoreHs) { in computeCanonicalTransform()
364 bool normalizeCovar, bool ignoreHs) { in canonicalizeConformer()
371 void canonicalizeMol(RDKit::ROMol &mol, bool normalizeCovar, bool ignoreHs) { in canonicalizeMol()
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| H A D | test1.cpp | 253 bool ignoreHs = false, force = true; in _calcAxesAndMoments() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/Draw/ |
| H A D | MolDrawing.py | 272 def scaleAndCenter(self, mol, conf, coordCenter=False, canvasSize=None, ignoreHs=False): argument
329 confId=-1, flagCloseContactsDist=2, highlightMap=None, ignoreHs=False, argument
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
| H A D | PMI.cpp | 41 bool ignoreHs = false; in getMoments() local
84 bool ignoreHs = false; in getMomentsFromGyration() local
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