org.jmol.adapter.readers.molxyz

Class MolReader

public class MolReader extends AtomSetCollectionReader

A reader for MDLI mol and sdf files.

http://www.mdli.com/downloads/public/ctfile/ctfile.jsp

also: http://www.mdl.com/downloads/public/ctfile/ctfile.pdf simple symmetry extension via load command: 9/2006 hansonr@stolaf.edu setAtomCoord(atom, x, y, z) applySymmetry()

Field Summary
Stringheader
static StringisotopeMap0
static StringisotopeMap1
Method Summary
voidflushLines()
voidprocessCtab()
voidprocessMolSdHeader()
voidprocessRgHeader()
voidreadAtoms(int atomCount)
AtomSetCollectionreadAtomSetCollection(BufferedReader reader)
voidreadBonds(int atom0, int bondCount)

Field Detail

header

String header

isotopeMap0

private static final String isotopeMap0

isotopeMap1

private static final String isotopeMap1

Method Detail

flushLines

void flushLines()

processCtab

void processCtab()

processMolSdHeader

void processMolSdHeader()

processRgHeader

void processRgHeader()

readAtoms

void readAtoms(int atomCount)

readAtomSetCollection

public AtomSetCollection readAtomSetCollection(BufferedReader reader)

readBonds

void readBonds(int atom0, int bondCount)