cdk/parse_atom_charge.patch

   1 diff --git PDBReader.java PDBReader.java
   2 index 71cdac7..178cebe 100644
   3 --- PDBReader.java
   4 +++ PDBReader.java
   5 @@ -673,7 +673,12 @@ public class PDBReader extends DefaultChemObjectReader {
   6                 if (lineLength >= 79) {
   7              String frag = cLine.substring(78, 80).trim();
   8              if (frag.length() > 0) {
   9 -                oAtom.setCharge(Double.parseDouble(frag));
  10 +                // see Format_v33_A4.pdf, p. 178
  11 +                try {
  12 +                    oAtom.setCharge(Double.parseDouble(frag));
  13 +                } catch (NumberFormatException e) {
  14 +                    oAtom.setCharge(Double.parseDouble(new StringBuilder(frag).reverse().toString()));
  15 +                }
  16              }
  17                 }
  18