@PublicAPI public class MolExport extends MolExportModule implements StereoConstants
addNumbering, aromatize, hydrogenize, stringBuffer
ANTI, ATOMSTEREO_EITHER, ATOMSTEREO_MASK, ATOMSTEREO_NONE, ATOMSTEREO_SPECIFIC, CHIRALITY_M, CHIRALITY_MASK, CHIRALITY_P, CHIRALITY_r, CHIRALITY_R, CHIRALITY_s, CHIRALITY_S, CHIRALITYSUPPORT_ALL, CHIRALITYSUPPORT_ALL_POSSIBLE, CHIRALITYSUPPORT_NONE, CHIRALITYSUPPORT_SELECTED, CIS, CIS_TRANS, CTUMASK, CTUNKNOWN, CTUNSPEC, DBS_ALL, DBS_MARKED, DBS_NONE, ENDO, EXO, PARITY_ALLENE, PARITY_EITHER, PARITY_EVEN, PARITY_MASK, PARITY_NONE, PARITY_ODD, PARITY_TETRAHEDRAL, PARITY_UNSPEC, STGRP_ABS, STGRP_AND, STGRP_NONE, STGRP_OR, SYN, TRANS
Constructor and Description |
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MolExport()
Constructor.
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Modifier and Type | Method and Description |
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protected void |
appendMEnd(Molecule mol)
Appends the "M END" line to the string buffer.
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java.lang.Object |
convert(Molecule mol)
Creates an MDL mol or compressed mol representation of the molecule.
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protected void |
convertCoordinateBondsToData(Molecule molecule)
Converts coordinate bonds to data sgroups (attached data)
with field name MRV_COORDINATE_BOND.
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protected void |
convertPageSettingsToData(Molecule mol)
Converts page setting of multipage molecular document to data sgroups (attached data)
with field name MRV_PAGE_XXX.
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protected int |
getMolfileVersion()
Gets the molfile version.
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protected void |
getOptionDescriptors(java.lang.String fmtname,
java.lang.String optnames,
java.util.List<OptionDescriptor> l)
Gets the option descriptors.
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java.lang.Object |
open(java.lang.String fmtopts,
MPropertyContainer props)
Open the exporter stream.
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protected int |
parseOption(java.lang.String opts,
int i)
Parses the bond length (b###) option.
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addData, appendChars, appendLeft, appendRight, appendRight, close, getEncoding, getFormat, getOptionDescriptors, getOptionDescriptors, getOptions, getOptionSign, isCleanable, isDocumentExport, isImplicitHcountImportant, isImplicitHcountImportant, nextOpt, open, parseCharIfOptionSign, preconvert, preconvert, preconvert, preconvert, setEncoding, setGlobalGUIProperties
protected void getOptionDescriptors(java.lang.String fmtname, java.lang.String optnames, java.util.List<OptionDescriptor> l)
getOptionDescriptors
in class MolExportModule
fmtname
- the format name or null
optnames
- option names or null
for alll
- the output listpublic java.lang.Object open(java.lang.String fmtopts, MPropertyContainer props) throws MolExportException
open
in class MolExportModule
fmtopts
- output file format and optionsprops
- the gui options or null (ignored parameter)MolExportException
- Invalid format string.protected int parseOption(java.lang.String opts, int i) throws java.lang.IllegalArgumentException
parseOption
in class MolExportModule
opts
- the options stringi
- the current indexjava.lang.IllegalArgumentException
- in case of parsing errorpublic java.lang.Object convert(Molecule mol) throws MolExportException
convert
in class MolExportModule
mol
- the moleculeMolExportException
- cannot be converted to MDL molfileprotected int getMolfileVersion()
protected void appendMEnd(Molecule mol)
mol
- the moleculeprotected void convertPageSettingsToData(Molecule mol)
mol
- molecule to convertprotected void convertCoordinateBondsToData(Molecule molecule)
molecule
- molecule to convert