Calculate MACCS and PUBCHEM Fingerprints Together

[REMUU]

Hi, I find a problem that I cannot generate both MACCS and PUBCHEM fingerprints together by SMILES.

It is easy to be done in the PaDEL software by simply checking the box of MACCS and PUBCHEM.

Is there a way in the padelpy that can generate those two fingerprints together from SMILES?

Example:

Input:

padelpy.from_smiles(smi, fingerprints=True, descriptors=False)

Output:

{'PubchemFP0': '1', 'PubchemFP1': '0',.......}

Input:

padelpy.from_smiles(smi, fingerprints=False, descriptors=False)

Output:

{}

Besides these two situations, I cannot find a way to change the output types of fingerprints in padelpy. It is PUBCHEM or None. I am looking forward to your reply. Thank you.

[REMUU]

Hi, I have figured this out.
First the user should call:

padeldescriptor(descriptortypes='./descriptors.xml')

before the calculation of fingerprints.

padelpy.from_smiles('COO', fingerprints=True, descriptors=False)

In the xml file, please make sure the MACCS is also 'True':

<Descriptor name="MACCSFingerprinter" value="true"/>

The XML file can be saved with your code at the same path. A sample of such file is in https://github.com/ecrl/padelpy/blob/master/padelpy/PaDEL-Descriptor/descriptors.xml.