HINT 3.00 Manual: Toolkit Programmers Guide: HINT Partition Options

HINT Toolkit Programmers Guide: HINT Partition Options

Partition Methods

ESLC_HINT_PARTITION_METHOD_CALCULATE0Use small molecule calculate (Leo/CLOGP) method
ESLC_HINT_PARTITION_METHOD_DICTIONARY1Use dictionary (biopolymer) lookup method
ESLC_HINT_PARTITION_METHOD_MIXED9Mixed method (hint object was probably created from merge operation)

Hydrogen Treatment Approaches

ESLC_HINT_PARTITION_HYDROGENS_UNITED-1Use UNITED atoms (no explicit hydrogens)
ESLC_HINT_PARTITION_HYDROGENS_ESSENTIAL0Only polar hydrogens are explicitly treated
ESLC_HINT_PARTITION_HYDROGENS_ALLEXPLICIT1All hydrogens are explicitly treated
ESLC_HINT_PARTITION_HYDROGENS_MIXED9Mixed treatment of hydrogens (hint object was probably created from merge operation)

Polar Proximity Approaches

ESLC_HINT_PARTITION_POLARPROX_OFF-1No polar proximity correction
ESLC_HINT_PARTITION_POLARPROX_VIABOND0Polar proximity using via bond (standard Leo/CLOGP) method
ESLC_HINT_PARTITION_POLARPROX_THRUSPACE1Polar proximity using a through-space function
ESLC_HINT_PARTITION_POLARPROX_MIXED9Mixed polar proximity (hint object was probably created from merge operation)

Through-Space Polar Proximity Functions

ESLC_HINT_TS_DISTFUNCT_NONE0No distance function
ESLC_HINT_TS_DISTFUNCT_PPF1_EXP_RPPF21n / exp(r*m)
ESLC_HINT_TS_DISTFUNCT_PPF1_R_PPF22n / r**m

Solvent conditions

ESLC_HINT_PARTITION_SOLVCOND_INFERRED0Solvent condition inferred from molecular (i.e., hydrogen) connectivity
ESLC_HINT_PARTITION_SOLVCOND_ACID1Solvent condition acidic (all acids and bases protonated)
ESLC_HINT_PARTITION_SOLVCOND_NEUTRAL2Solvent condition neutral (acids ionized, bases protonated)
ESLC_HINT_PARTITION_SOLVCOND_BASE3Solvent condition basic (all acids ionized, bases neutral)
ESLC_HINT_PARTITION_SOLVCOND_MIXED9Mixed solvent condition (hint object was probably created from merge operation)