Greg Landrum 37c342046a add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

..

gmwrapper

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

AddHs.i

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Atom_doc.i

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Atom.i

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AtomIterators.i

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AtomPairs.i

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BitOps.i

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Bond_doc.i

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Bond.i

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BondIterators_doc.i

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BondIterators.i

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build_docs.sh

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Canon.i

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ChemReactions_doc.i

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ChemReactions.i

additional functionality required by the knime nodes

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ChemTransforms.i

additional functionality required by the knime nodes

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CMakeLists.txt

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Conformer_doc.i

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Conformer.i

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Depict.h

additional functionality required by the knime nodes

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Descriptors.i

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

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DistGeom.i

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ErrorGenerator.i

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ExplicitBitVect_doc.i

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ExplicitBitVect.i

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Fingerprints.i

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ForceField.i

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GenericRDKitException.h

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Inchi.i

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Lipinski.java

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make_templates.py

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MolOps.i

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MolSupplier.i

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MolTransforms.i

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MolWriters.i

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MorganFingerprints.i

additional functionality required by the knime nodes

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parse_doxy_html.py

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PeriodicTable_doc.i

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PeriodicTable.i

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Point3D_doc.i

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point.i

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QueryAtom_doc.i

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QueryAtom.i

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QueryBond_doc.i

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QueryBond.i

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QueryOps.i

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RDKFuncs_doc.i

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RDKitExceptions.i

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RingInfo_doc.i

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RingInfo.i

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Rings.i

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RohdeLib.i

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ROMol_doc.i

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ROMol.i

additional functionality required by the knime nodes

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RWMol_doc.i

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RWMol.i

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SanitException.i

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SDMolSupplier_doc.i

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SmartsWrite.i

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SmilesMolSupplier_doc.i

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SmilesParse.i

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SmilesParseOps.i

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SmilesWrite.i

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SmilesWriter_doc.i

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Subgraphs.i

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TDTMolSupplier_doc.i

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TDTWriter_doc.i

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Transform2D_doc.i

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Transform3D_doc.i

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transforms.i

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types.i

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