Hi，? ? I spent a lot of time to explorer "How to get the property of name when
using SmilesMolSupplier"
I had a smiles file like this:===c1ccccc1\t1\n...===where 1 means that it is
positve
So I wanted to read this smiles file via SMilesMolSupplier and I knew that the
second column is the default name column.suppl =
Chem.SmilesMolSupplier('compounds.smi',delimiter='\t',titleLine=False)
However, I could not get the property of 1 because I had no idea what the
property_name was.In the document, it shows that :If the input file has a title
line and more than two columns (smiles and id), the
additional columns will be used to set properties on each molecule. The
properties
are accessible using the mol.GetProp(propName) method.But It was a "no title
table", So I thought its property_name of "their names" should be "Name" or
"name" as default. And I failed...After read the source code, I found that it
should be
_Namehttps://github.com/rdkit/rdkit/blob/f4529c910e546af590c56eba01f96e9015c269a6/Code/GraphMol/FileParsers/SmilesMolSupplier.cpp#L194?I
think the document should be improved so that others may know how to get the
name of each compoundBTW, I tried to use suppl[0].GetPropNames() but only to
get "<rdkit.rdBase._vectclass std::basic_string<char,struct
std::char_traits<char>,class std::allocator<char> > at 0x7402e90>" that seemed
tell nothing. I wondered that is there any way to make it readable in python?
Hongbin Yang 杨弘宾
Research: Toxicophore and Chemoinformatics
Pharmaceutical Science, School of Pharmacy
East China University of Science and Technology?
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