ICM Manual v.3.9 by Ruben Abagyan,Eugene Raush and Max Totrov Copyright © 2020, Molsoft LLC Nov 24 2024 Contents   Introduction Reference Guide  ICM options  Editing  Graph.Controls  Alignment Editor  Constants  Subsets  Molecules  Selections  Fingerprints  Regexp  Cgi programming with icm  Xml drugbank example  Tree cluster  Arithmetics  Flow control  MolObjects  Energy Terms  Integers  Reals  Logicals  Strings  Preferences  Tables  Other  Chemical  Smiles  Chemical Functions  MolLogP  MolLogS  MolSynth  Soap  Gui programming  Commands  Functions  Icm shell functions  Macros  Files Command Line User's Guide References Glossary   Index

Prev ICM Language Reference MolLogP Next Octanol water partition, Log10(C_oct/C_w) from .mol prediction. Training set: 13228 compounds from the PHYSPROP database. Descriptors: ECFP4 counted, Machine Learning Method: PLS-regression, Performance: R2=0.98,Q2=0.95 Example: add column t Chemical("C1C=CC(=O)CC1") name="mol" Chemical Functions Prev Chemical Functions Home Up Next MolLogS

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