What this tool does

Parses a molecular file and adds hydrogen atoms at a user-defined pH value.

• Protocol:

  1. The hydrogen atoms included in the input molecule are deleted.
  2. Protonation state is predicted at the target pH and the corresponding hydrogen atoms added accordingly.
  

Input

3D format files are required, e.g. SDF

Hint

To avoid possible crashes, only molecules with more than five heavy atoms are parsed.

Output

Same output format as the input format.