PatternCountScreen: Screens by Functional Groups
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PatternCountScreen
Screening Input
Molecule Format
SMI - SMILES, Absolute
CAN - Canonical SMILES
ISM - Isomeric SMILES
SDF - MDL SD File
MDL - MDL Mol File
MOL2 - Tripos Sybyl mol2 file
MOL2H - Sybyl mol2 with explicit hydrogens
PDB - Protein Databank PDB file
BIN - Old Style OEBinary
MF - Molecular Formula (Hill order)
XYZ - XMol XYZ format
FASTA - FASTA protein sequence
MOPAC - MOPAC file format(s)
OEB - New Style OpenEye OEBinary
SMILES
Sketch
CCCCO 1 OCCCCCN 2 CCCCC(=O)O 3 NC(O)C(=O)O 4 NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O 5 CC(=O)OCC(=O)OCC(=O)O 6
SMARTS Pattern String Counts
O=C[OH] CarboxylicAcid [NH2] PrimaryAmine 0 O=C[NH] Amide 0 [CX4][OH] Alcohol 0 O=COC Ester 2
Screen
Screened Molecules
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