OMEGA Release 2.5.1.4 OpenEye Scientific Software, Inc.
OMEGA Release 2.5.1.4 OpenEye Scientific Software, Inc.
OMEGA Release 2.5.1.4 OpenEye Scientific Software, Inc.
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Hydrogen-bond Donors<br />
Number of hydrogen atoms on nitrogen, oxygen, or sulfur atoms<br />
MIN_HBOND_DONORS 0 "Minimum number of hydrogen-bond donors"<br />
MAX_HBOND_DONORS 9 "Maximum number of hydrogen-bond donors"<br />
Lipinski Acceptors<br />
Number of nitrogens or oxygens<br />
MIN_LIPINSKI_ACCEPTORS 1 "Minimum number of oxygen & nitrogen atoms"<br />
MAX_LIPINSKI_ACCEPTORS 14 "Maximum number of oxygen & nitrogen atoms"<br />
Lipinski Donors<br />
Number of hydrogens attached to nitrogen or oxygen<br />
MIN_LIPINSKI_DONORS 0 "Minimum number of hydrogens on O & N atoms"<br />
MAX_LIPINSKI_DONORS 6 "Maximum number of hydrogens on O & N atoms"<br />
Halide Fraction<br />
Percent of molecular weight from halides<br />
MIN_HALIDE_FRACTION 0.0 "Minimum Halide Fraction"<br />
MAX_HALIDE_FRACTION 0.66 "Maximum Halide Fraction"<br />
Formal Count<br />
Number of atoms with a formal charge (excludes dative)<br />
MIN_COUNT_FORMAL_CRG 0 "Minimum number formal charges"<br />
MAX_COUNT_FORMAL_CRG 4 "Maximum number of formal charges"<br />
Formal Sum<br />
Total formal charge<br />
MIN_SUM_FORMAL_CRG -2 "Minimum sum of formal charges"<br />
MAX_SUM_FORMAL_CRG 2 "Maximum sum of formal charges"<br />
Connected Non-Ring<br />
Considers sets of contiguous (bonded) non-ring atoms<br />
MIN_CON_NON_RING 0 "Minimum number of connected non-ring atoms"<br />
MAX_CON_NON_RING 19 "Maximum number of connected non-ring atoms"<br />
<strong>OMEGA</strong>, <strong>Release</strong> <strong>2.5.1.4</strong><br />
12.1. Physical Property Limits 49
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