{"action":"created","issue":{"url":"https://api.github.com/repos/rdkit/rdkit/issues/1845","repository_url":"https://api.github.com/repos/rdkit/rdkit","labels_url":"https://api.github.com/repos/rdkit/rdkit/issues/1845/labels{/name}","comments_url":"https://api.github.com/repos/rdkit/rdkit/issues/1845/comments","events_url":"https://api.github.com/repos/rdkit/rdkit/issues/1845/events","html_url":"https://github.com/rdkit/rdkit/issues/1845","id":319043810,"number":1845,"title":"Changing fingerprint size","user":{"login":"cgoliver","id":2636451,"avatar_url":"https://avatars3.githubusercontent.com/u/2636451?v=4","gravatar_id":"","url":"https://api.github.com/users/cgoliver","html_url":"https://github.com/cgoliver","followers_url":"https://api.github.com/users/cgoliver/followers","following_url":"https://api.github.com/users/cgoliver/following{/other_user}","gists_url":"https://api.github.com/users/cgoliver/gists{/gist_id}","starred_url":"https://api.github.com/users/cgoliver/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/cgoliver/subscriptions","organizations_url":"https://api.github.com/users/cgoliver/orgs","repos_url":"https://api.github.com/users/cgoliver/repos","events_url":"https://api.github.com/users/cgoliver/events{/privacy}","received_events_url":"https://api.github.com/users/cgoliver/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":1,"created_at":"2018-04-30T21:34:15Z","updated_at":"2018-05-04T16:11:24Z","closed_at":null,"author_association":"NONE","body":"**Description:**\r\n\r\n<!-- Please provide information about your setup -->\r\n<!-- To get the RDKit version use the following commands:\r\nimport rdkit\r\nrdkit.__version__\r\n--> '\r\n- RDKit Version:'2018.03.1'\r\n- Platform: OSX 10.13.4\r\n\r\n<!-- Please describe your problem as detailed as necessary -->\r\n\r\nTrying to create fingerprints of different sizes using the `fpSize` keyboard argument. However when passing that argument I get the following error:\r\n\r\n```\r\nTraceback (most recent call last):\r\n  File \"mol_fingerprints.py\", line 18, in <module>\r\n    f = finger_dict(\"Ligands_noHydrogens_noMissing_1263_Instances.sdf\")\r\n  File \"mol_fingerprints.py\", line 14, in finger_dict\r\n    fpSize=2048).ToBitString()\r\n  File \"/Users/carlosgonzalezoliver/anaconda/envs/my-rdkit-env/lib/python3.6/site-packages/rdkit/Chem/Fingerprints/FingerprintMols.py\", line 72, in FingerprintMol\r\n    fp = fingerprinter(mol, fpArgs['minPath'], fpArgs['maxPath'], fpArgs['fpSize'],\r\nKeyError: 'minPath'\r\n```\r\nThe error can be seen even when setting the fpSize to the default value:\r\n```\r\nms = [x for x in Chem.SDMolSupplier(sdf)]\r\nfps = [FingerprintMols.FingerprintMol(x, fpSize=2048) for x in ms]\r\n```\r\nI tried passing the `minPath` argument with its default value but then it asks for `maxPath` and when I pass that value it asks for another argument.\r\n\r\nIt seems that when I pass a keyword argument the defaults for the rest of the arguments are erased.\r\n\r\nThanks!\r\n"},"comment":{"url":"https://api.github.com/repos/rdkit/rdkit/issues/comments/386649793","html_url":"https://github.com/rdkit/rdkit/issues/1845#issuecomment-386649793","issue_url":"https://api.github.com/repos/rdkit/rdkit/issues/1845","id":386649793,"user":{"login":"cgoliver","id":2636451,"avatar_url":"https://avatars3.githubusercontent.com/u/2636451?v=4","gravatar_id":"","url":"https://api.github.com/users/cgoliver","html_url":"https://github.com/cgoliver","followers_url":"https://api.github.com/users/cgoliver/followers","following_url":"https://api.github.com/users/cgoliver/following{/other_user}","gists_url":"https://api.github.com/users/cgoliver/gists{/gist_id}","starred_url":"https://api.github.com/users/cgoliver/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/cgoliver/subscriptions","organizations_url":"https://api.github.com/users/cgoliver/orgs","repos_url":"https://api.github.com/users/cgoliver/repos","events_url":"https://api.github.com/users/cgoliver/events{/privacy}","received_events_url":"https://api.github.com/users/cgoliver/received_events","type":"User","site_admin":false},"created_at":"2018-05-04T16:11:24Z","updated_at":"2018-05-04T16:11:24Z","author_association":"NONE","body":"Thanks, that works!"}}
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