Chemicals substructure search in SQL

Substructure search against 20075 chemical compounds
Unable to start plugin. (Java Molecule Editor JME)
SMILES:
Code:
Discard single/double bond order:
Strict in ring/not in ring:
JME Editor courtesy of Peter Ertl, Novartis JME help

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  1. It is necessary to provide SMILES or draw a structure, if SMILES and the drawing are provided then priority is given to SMILES.
  2. Load a compound by code where the "code" is a chemical compounds code from the database, for example: 002.
  3. Discard single/double bond order switch whether the single and double bonds are considered the same or different, when this switch is off then the search engine differentiate between single and bouble bond types and calculates aromatic rings, when the switch is on then the aromaticity is not calculated.
  4. Strict in ring/not in ring option when it is on means than if in the drawn substructure a bond is not in a ring then in the found superstructures it must be not in a ring too. This option when switched on helps to search such structures like lipids
Copyright © Adel Golovin 2007÷2017, EMBL-EBI/PDBe. GNU General Public License