Differences

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--- propertiesmcule [2012/10/11 22:27] – rkiss
+++ propertiesmcule [2013/10/11 12:56] (current) – removed rkiss
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-====== mcule properties ======
-**Components:** Number of components of the entry
-Mass: Average molecular mass calculated from the atomic masses of all isotopes weighted by their natural occurrence
-Chiral centers: Number of chiral centers
-R/S chiral centers: Number of chiral centers with R or S configurations
-Unknown chiral centers: Number of chiral centers with unknown configuration
-Undefined chiral centers: Number of chiral centers with undefined configuration
-Stereo double bonds: Number of stereo double bonds
-cis-trans stereo double bonds: Number of stereo double bonds with cis or trans configuration
-Unknown stereo double bonds: Number of stereo double bonds with unknown configuration
-Undefined stereo double bonds: Number of stereo double bonds with undefined configuration
-Atoms: Number of atoms
-Heavy atoms: Number of heavy atoms
-Hydrogen atoms: Number of H atoms
-Heteroatoms: Number of atoms except C and H atoms
-N/O atoms: Number of N and O atoms
-Inorganic atoms: Number of atoms except H, C, N, O, S, P, F, Cl, Br, I and B atoms
-Halogen atoms: Number of F, Cl, Br and I atoms
-logP: Logarithm of the octanol/water partition coefficient
-PSA: Polar surface area
-Refractivity: Molar refractivity
-Rings: Number of rings
-Rotatable bonds: Number of rotatable bonds
-H-bond donors: Number of H-bond donors
-H-bond acceptors: Number of H-bond acceptors
-RO5 violations: Number of rule-of-five (link) violations
-RO3 violations: Number of rule-of-three (link) violations