 |
 |
| Controlling Structural State &
Integrity |
|
Like in the laboratory, compounds
can electronically be specified in many different ways.
Structures can be stored in different ionization states,
in salt form and with solvent molecules.
For some applications such as ligand-based and structure-based
modeling or when intrinsic physicochemical properties
of compounds are computed, this variability is undesirable.
In this case, the state of each structure needs to be
first normalized. In addition, especially when obtained
from different external sources, the integrity of each
structure also needs to be checked. |
 |
Structure Validation
and Normalization |
|
 CHECK
performs high throughput structure integrity checks and
can be used to normalize the state of each compound. Integrity
check is performed on the atomic valence, hybridization
state, and ionization state of a molecule. The state of
each structure can be controlled by specifying its ionization
state, by removing salts and solvents or by adding missing
hydrogen atoms. |
| |
 |
 CHECK
is available as .
Pipeline Pilot is distributed by SciTegic, Inc., San Diego, CA, USA.
For more information please visit . |
| |
| |
|
|
|
|
