Hi all/Greg, I have a database of sdf.gz files and I want to gzip it in Windows. From the manual, ForwardSDMolSupplier is found in Chem.rdmolfiles of the 2020.03.01 verson.
class rdkit.Chem.rdmolfiles.ForwardSDMolSupplier((object)arg1, (AtomPairsParameters)fileobj[, (bool)sanitize=True[, (bool)removeHs=True[, (bool)strictParsing=True]]]) → None : Bases: Boost.Python.instance A class which supplies molecules from file-like object containing SD data. Usage examples: 1. Lazy evaluation: the molecules are not constructed until we ask for them: >>> suppl = ForwardSDMolSupplier(file('in.sdf')) >>> for mol in suppl: ... if mol is not None: mol.GetNumAtoms() 2. we can also read from compressed files: >>> import gzip >>> suppl = ForwardSDMolSupplier(gzip.open('in.sdf.gz')) >>> for mol in suppl: ... if mol is not None: print mol.GetNumAtoms() Then when I tried it in Spyder 4, this appeared: suppl = ForwardSDMolSupplier(gzip.open('G:\Joanna\RDC\rdkit gz files\pubchem-compound-rnd-1k.sdf.gz')) Traceback (most recent call last): File "<ipython-input-15-0da953541062>", line 1, in <module> suppl = ForwardSDMolSupplier(gzip.open('G:\Joanna\RDC\rdkit gz files\pubchem-compound-rnd-1k.sdf.gz')) NameError: name 'ForwardSDMolSupplier' is not defined I traced the location of rdmolfiles, but it is in pyd so I cannot check if the function was encoded there. I was tracing the location of ForwardSDMolSupplier and I found something in a folder under the "Chem" class folder named "Supplier" but I am not sure if I am in the right direction. I could not locate the location of the function so maybe someone can help me out so I can call out the right subclass. Thank you. Joanna
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