Hi folks,
I found that I can always use the KNIME nodes to count these, so no need to reply. Best, mike From: Mike Mazanetz <mi...@novadatasolutions.co.uk> Sent: 08 September 2020 13:30 To: rdkit-discuss@lists.sourceforge.net Subject: [Rdkit-discuss] MACCS keys Hello Forum, Does anyone know whether it's possible to obtain not just a fingerprint keys for MACCS (binary values) but the number of occurrences of the keys, particularly these details: Thanks, mike 1: #isotopes 2: #atoms with atomic number > 103 3: #group IVA, VA and VIA periods 4-6 4: #Actinides 5: #group IIIB, IVB elements 6: #Lanthanides 7: #group VB, VIB, VIIB elements 8: #heteroatoms in 4-membered rings 9: #group VIIIB elements 10: #alkaline earth elements 11: #atoms in 4 ring 12: #group IB, IIB elements 13: #N connected to 1 O and 2 C 14: #S atoms in S-S groups 15: #C connected to 3 O 16: #heteroatoms in 3-membered rings 17: #C in CC triple bonds 18: #group IIIA elements 19: #atoms in 7 ring 20: #silicon atoms 21: #C = bonded to C and 3 heavy atoms 22: #atoms in 3 ring 23: #C bonded 1 N and 2 O 24: #O-N single bonds 25: #C bonded to at least 3 N atoms 26: #C in 3 ring bonds and a double bond 27: #iodine atoms 28: #XCH2X, where X<>C 29: #phosphorous atoms 30: #non-C Q4 bonded to >= 3 C 31: #halogens connected to non carbons 32: #S bonded to an N and a C 33: #S atoms bonded to N 34: #CH2= units 35: #alkali (group IA ) elements 36: #S atoms in rings 37: #C bonded to >= 1 O & >=2 N 38: #C bonded >= 2 N and 1 C 39: #S atoms bonded to 3 O 40: #S single bonded to OQ2 41: #N in C#N 42: #fluorine atoms 43: #X-H heteroatoms 2 bonds from another 44: #other elements 45: #N atoms adjacent to -C=C 46: #bromine atoms 47: #S two bonds from an N 48: #non C bonded to >= 3 O 49: #charged atoms 50: #C in C=C bonded to >= 3 C 51: #S bonded to a C and an O 52: #N bonded to N 53: #QH 4 bonds from another QH 54: #QH 3 bonds from another QH 55: #S bonded to >=2 O 56: #N bonded to >= 2O and >= 1 C 57: #O in rings 58: #S bonded to >=2 non-carbon atoms 59: #non-aromatic S-[a] 60: #[S+]-[O-] 61: #SQ3 62: #non-ring bonds that connect rings 63: #N atoms in double bonds with O 64: #non-ring S attached to a ring 65: #N in aromatic bonds with C 66: #CX4 bonded to >=3 carbons 67: #S attached to heteroatoms 68: #QH bonded to another QH 69: #QH bonded to another Q 70: #N bonded to two non-C heavy atoms 71: #N bonded to O 72: #O separated by 3 bonds 73: #S in double/charge separated bonds 74: #dimethyl substituted atoms 75: #N non-ring bonded to a ring 76: #C in C=C bonded to >= 3 heavy atoms 77: #N separated by 2 bonds 78: #N double bonded to C 79: #N separated by 3 bonds 80: #N separated by 4 bonds 81: #S attached to Q >= 3 atoms 82: #heteratoms attached to a CH2 83: #heteroatoms in 5 ring 84: #NH2 groups 85: #N bonded to >= 3 C 86: #CH2 or CH3 separated by non-C 87: #halogens bonded to any ring 88: #sulfurs 89: #O separated by 4 bonds 90: #het. 3 bonds from a CH2 91: #het. 4 bonds from a CH2 92: #C bonded to >=1 N, >=1 C & >= 1 O 93: #methylated heteroatoms 94: #N bonded to non C 95: #O 3 bonds from an N 96: #atoms in 5-rings 97: #O 4 bonds from an N 98: #het. in 6-ring 99: #C in C=C 100: #N attached to CH2 101: #atoms in 8-ring or higher 102: #O bonded to non C heavy atoms 103: #chlorine atoms 104: #hets. 2 bonds from a CH2 105: #hets. ring bonded to a 3-ring bond X 106: #X bonded to >= 3 non-C 107: #XQ>3 bonded to at least 1 halogen 108: #CH3 4 bonds from a CH2 109: #O attached to CH2 110: #O 1 C from an N 111: #N 2 bonds from a CH2 112: #atoms with coordination number >= 4 113: #O in non-aromatic bonds to an [a] 114: #CH3 attached to CH2 115: #CH3 2 bonds from a CH2 116: #CH3 3 bonds from a CH2 117: #N 2 bonds from an O 118: (key(147)-1 if key(147)>1; else 0) 119: #N in double bonds 120: (key(137)-1 if key(137)>1; else 0) 121: #N in rings 122: #N with coordination number >=3 123: #O separated by 1 C 124: #het-het bonds 125: Is # AROMATIC RING > 1? 126: #non-ring O bonded to 2 heavy atoms 127: (key(143)-1 if key(143)>1; else 0) 128: #CH2s separated by 4 bonds 129: #CH2s separated by 3 bonds 130: (key(124)-1 if key(124)>1; else 0) 131: (# het atoms with H) 132: #O 2 bonds from CH2 133: #N non-ring bonded to a ring 134: #halogens 135: #N in a non-aromatic bond with [a] 136: Bit: is there more than 1 O= 137: Total # ring HETEROCYCLE atoms 138: (key(153)-1 if key(153)>1; else 0) 139: #OH groups 140: (key(164)-3 if key(164)>3; else 0) 141: (key(160)-2 if key(160)>2; else 0) 142: (key(161)-2 if key(161)>1; else 0) 143: #non ring O connected to a ring 144: #atoms separated by (!:):(!:) 145: #6M RING > 1 146: Key(164)-2 if key(164)>2; else 0 147: #CH2 attached to CH2 148: #non-C with coordination number >=3 149: (key(160)-1 if key(160)>1; else 0) 150: #X separated by (!r)-r-(!r) 151: #NH 152: #C bonded to >=2 C and 1 O 153: #non-carbons attached to CH2 154: #O in C=O 155: #non-ring CH2 156: #XN where coord. # of X>=3 157: #O in C-O single bonds 158: #N in C-N single bonds 159: Key(164)-1 if key(164)>1; else 0 160: #CH3 groups 161: #N 162: #aromatics 163: #atoms in 6 rings 164: #oxygens 165: #ring atoms 166: Is there more than 1 fragment?
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