rdkit

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

missed some files on the commit

2011-04-08 02:46:35 +00:00

Atom_doc.i

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2011-04-08 02:46:35 +00:00

Atom.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

AtomIterators.i

missed some files on the commit

2011-04-08 02:46:35 +00:00

AtomPairs.i

missed some files on the commit

2011-04-08 02:46:35 +00:00

BitOps.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

Bond_doc.i

missed some files on the commit

2011-04-08 02:46:35 +00:00

Bond.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

BondIterators_doc.i

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2011-04-08 02:46:35 +00:00

BondIterators.i

missed some files on the commit

2011-04-08 02:46:35 +00:00

build_docs.sh

add

2011-04-08 02:48:25 +00:00

Canon.i

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2011-04-08 02:46:35 +00:00

ChemReactions_doc.i

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2011-04-08 02:46:35 +00:00

ChemReactions.i

additional functionality required by the knime nodes

2011-04-12 10:07:52 +00:00

ChemTransforms.i

additional functionality required by the knime nodes

2011-04-12 10:09:41 +00:00

CMakeLists.txt

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

Conformer_doc.i

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2011-04-08 02:46:35 +00:00

Conformer.i

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2011-04-08 02:46:35 +00:00

Depict.h

additional functionality required by the knime nodes

2011-04-12 10:09:41 +00:00

Descriptors.i

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

DistGeom.i

missed some files on the commit

2011-04-08 02:46:35 +00:00

ErrorGenerator.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ExplicitBitVect_doc.i

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2011-04-08 02:46:35 +00:00

ExplicitBitVect.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

Fingerprints.i

missed some files on the commit

2011-04-08 02:46:35 +00:00

ForceField.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

GenericRDKitException.h

missed some files on the commit

2011-04-08 02:46:35 +00:00

Lipinski.java

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2011-04-08 02:46:35 +00:00

make_templates.py

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

MolOps.i

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2011-04-08 02:46:35 +00:00

MolSupplier.i

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2011-04-08 02:46:35 +00:00

MolTransforms.i

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2011-04-08 02:46:35 +00:00

MolWriters.i

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2011-04-08 02:46:35 +00:00

MorganFingerprints.i

additional functionality required by the knime nodes

2011-04-12 10:07:52 +00:00

parse_doxy_html.py

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

PeriodicTable_doc.i

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2011-04-08 02:46:35 +00:00

PeriodicTable.i

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2011-04-08 02:46:35 +00:00

Point3D_doc.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

point.i

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2011-04-08 02:46:35 +00:00

QueryAtom_doc.i

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2011-04-08 02:46:35 +00:00

QueryAtom.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

QueryBond_doc.i

missed some files on the commit

2011-04-08 02:46:35 +00:00

QueryBond.i

missed some files on the commit

2011-04-08 02:46:35 +00:00

QueryOps.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

RDKFuncs_doc.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

RDKitExceptions.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

RingInfo_doc.i

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2011-04-08 02:46:35 +00:00

RingInfo.i

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2011-04-08 02:46:35 +00:00

Rings.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ROMol_doc.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ROMol.i

additional functionality required by the knime nodes

2011-04-12 10:07:52 +00:00

RWMol_doc.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

RWMol.i

missed some files on the commit

2011-04-08 02:46:35 +00:00

SanitException.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

SDMolSupplier_doc.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

SmartsWrite.i

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2011-04-08 02:46:35 +00:00

SmilesMolSupplier_doc.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

SmilesParse.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

SmilesParseOps.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

SmilesWrite.i

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2011-04-08 02:46:35 +00:00

SmilesWriter_doc.i

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2011-04-08 02:46:35 +00:00

Subgraphs.i

additional functionality required by the knime nodes

2011-04-12 10:09:41 +00:00

TDTMolSupplier_doc.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

TDTWriter_doc.i

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2011-04-08 02:46:35 +00:00

Transform2D_doc.i

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2011-04-08 02:46:35 +00:00

Transform3D_doc.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

transforms.i

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

types.i

missed some files on the commit

2011-04-08 02:46:35 +00:00