[Rdkit-discuss] Testing sample code in Open Office documents

2008-08-17 Thread Greg Landrum
Dear all, This was something that had been on my todo list for a while and may be of more general interest. One of the problems with documentation like the "Getting Started In Python" thing I've done for the RDKit is that it's very easy for typos to creep into the example code or for the document

Re: [Rdkit-discuss] Calculation of atomic descriptors, Code snippet

2008-08-17 Thread Evgueni Kolossov
2008/8/17 Evgueni Kolossov > Thanks Greg, > But this is not enough: > > unsigned int minRingSize=ringInfo-> >> >> minAtomRingSize(atomIdx); >> for(VECT_INT_VECT_CI ringIt=ringInfo->atomRings().begin(); >>ringIt!=ringInfo->atomRings().end();++ringIt){ >> if(ringIt->size()==minRingSize){ >>

Re: [Rdkit-discuss] Calculation of atomic descriptors, Code snippet

2008-08-17 Thread Greg Landrum
Dear Evgueni, > 2008/8/17 Evgueni Kolossov >> >> Thanks Greg, >> >> But this is not enough: >> >> unsigned int minRingSize=ringInfo-> >>> >>> minAtomRingSize(atomIdx); >>> for(VECT_INT_VECT_CI ringIt=ringInfo->atomRings().begin(); >>>ringIt!=ringInfo->atomRings().end();++ringIt){ >>> if(ring