Hello,
I am fairly new to reactions, so please bear with me if I'm completely
wrong on this topic. :-)
I have used the following code to try Indigo's reaction automapper with
1.0.0 and 1.1-beta5:
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include "mingw/indigo.h"
int main(int argc, char *argv[]) {
int handle;
qword session = indigoAllocSessionId();
indigoSetSessionId(session);
printf("%s\n",indigoVersion());
handle = indigoLoadReactionFromFile("c:/temp/testrxn.rxn");
indigoUnfoldHydrogens(handle);
printf("1:%s\n",indigoGetLastError());
indigoAutomap(handle,"discard");
printf("2:%s\n",indigoGetLastError());
indigoSaveRxnfileToFile(handle,"c:/temp/testrxn_mapped.rxn");
printf("3:%s\n",indigoGetLastError());
indigoFree(handle);
indigoReleaseSessionId(session);
return 0;
}
And now I wonder why the C#N from the hydrocyanic acid is automapped, but
not the C=O from the the methanal?
The Infochem reaction mapper maps them all (see tesrxn_mapped_infochem.rxn)
and that seems the natural thing to do to me....
best regards,
Ernst-Georg
