Hallo,
in the attached patch to openbabel current I made babel read the gamout
input parameters ICHARG and MULT containing total charge
and spin multiplicity.
I checked that it works from the babel python bindings.
However this did not solve my problem, i.e. obtain the right
InChI descriptor. InChI appears to be insensitive to global
charge setting.
Also bonds and aromaticity sensing are not affected by the
charge assignment.
Anyhow, thanks for the very smart tool
Fulvio Ciriaco
Index: src/formats/gamessformat.cpp
===================================================================
--- src/formats/gamessformat.cpp (revision 5057)
+++ src/formats/gamessformat.cpp (working copy)
@@ -244,6 +244,7 @@
int lowFreqModesBegin; // the number of the first low frequency mode
int lowFreqModesEnd; // the number of the last low frequency mode
int numFreq, numIntens, numDisp; // GAMESS prints rotations & transl., which we ignore
+ int charge=0,mult=1;
numFreq = numIntens = numDisp = 0;
// must build generic data while we parse then add at the end.
@@ -255,6 +256,16 @@
mol.BeginModify();
while (ifs.getline(buffer,BUFF_SIZE))
{
+ if(strstr(buffer,"ICHARG="))
+ {
+ tokenize(vs,(strstr(buffer,"ICHARG=")));
+ charge=atoi(vs[1].c_str());
+ }
+ if(strstr(buffer,"MULT "))
+ {
+ tokenize(vs,(strstr(buffer,"MULT ")));
+ mult=atoi(vs[2].c_str());
+ }
if(strstr(buffer,"ATOMIC COORDINATES (BOHR)") != NULL)
{
//mol.Clear();
@@ -900,6 +911,8 @@
mol.SetData(vd);
}
+ mol.SetTotalCharge(charge);
+ mol.SetTotalSpinMultiplicity(mult);
mol.SetTitle(title);
return(true);
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