Comments (1)
eloyfelix
commented on September 15, 2024
The sdf2fps endpoint was deprecated since we had no requests in our logs for a long time. Sorry for any inconvenience caused.
fps can be generated using RDKit:
import rdkit
from rdkit import Chem
from rdkit.Chem import rdMolDescriptors
from rdkit.DataStructs import BitVectToFPSText
mol = Chem.MolFromSmiles("O=C(C)Oc1ccccc1C(=O)O")
fpstext = BitVectToFPSText(rdMolDescriptors.GetMACCSKeysFingerprint(mol))
fps = f"""#FPS1
#num_bits={fp_size}
#type=MACCSKeys
#software=RDKit/{rdkit.__version__}
{fpstext}
"""
print(fps)#FPS1
#num_bits=1024
#type=MACCSKeys
#software=RDKit/2021.03.1
000000000000000000000002000002c8009945a53d
from chembl_webresource_client.
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