deepscreen/data/featurizers/fingerprint/smarts_pharmacophore.py

Donor = ["[N;!H0;v3,v4&+1]", "[O,S;H1;+0]", "[n&H1&+0]"]

Acceptor = ["[O,S;H1;v2;!$(*-*=[O,N,P,S])]", "[O;H0;v2]", "[O,S;v1;-]",
            "[N;v3;!$(N-*=[O,N,P,S])]", "[n&H0&+0]", "[o;+0;!$([o]:n);!$([o]:c:n)]"]

Positive = ["[#7;+]", "[N;H2&+0][$([C,a]);!$([C,a](=O))]",
            "[N;H1&+0]([$([C,a]);!$([C,a](=O))])[$([C,a]);!$([C,a](=O))]",
            "[N;H0&+0]([C;!$(C(=O))])([C;!$(C(=O))])[C;!$(C(=O))]"]

Negative = ["[C,S](=[O,S,P])-[O;H1,-1]"]

Hydrophobic = ["[C;D3,D4](-[CH3])-[CH3]", "[S;D2](-C)-C"]

Aromatic = ["a"]

pharmacophore_smarts = {"Donor": Donor,
                        "Acceptor": Acceptor,
                        "Positive": Positive,
                        "Negative": Negative,
                        "Hydrophobic": Hydrophobic,
                        "Aromatic": Aromatic}