- <init>
Create a new V3000 writer, output to the provided JDK writer.
- findIdx
Access the index of Obj->Int map, if the entry isn't found we return -1.
- getLocalParity
Utility function for computing CTfile windings. The return value is adjusted to
the MDL's model (loo
- getNumberOfDimensions
- getSgroups
Safely access the Sgroups of a molecule retuning an empty list if none are
defined..
- getSymbol
Access the atom symbol to write.
- nullAsZero
Safely access nullable int fields by defaulting to zero.
- pushHydrogensToBack
CTfile specification is ambiguous as to how parity values should be written for
implicit hydrogens.
- setWriter
- write
Writes a molecule to the V3000 format.
- writeAtomBlock
Write the atoms of a molecule. We pass in the order of atoms since for
compatibility we have shifted
- writeBondBlock
Write the bonds of a molecule.