[Joelib-devel] smart modification and hydrogen

[NAJI H. <naj...@ul...>]

HI JOERG=3B


Thank very much for your advice =3A sh convert=2Esh yourOriginalFile=2Esm=
i =

phCorrectedFile=2Esmi=2E Now=2C I can transform my original file to =

pHcorrectedfile but in the transformations I don=27t manage to convert C
(=3DNH)(-NH2)(-NH-) to  C(=3DNH2+)(-NH2)(-NH-) ( a guanidium group found =

for example in the arginine   )

I have another question =3A Have you got some ideas how I could make in =

order to count the total number of hydrogen of a molecule from a smiles =

string=2E
For example =5BNH3+=5DCC(=5BO-=5D)=3DO  (glycine) we have got for this co=
mpound 6 =

hydrogen=27s  because I would like to convert Gibbs energy (pH=3D0) to =

Gibbs energy (pH=3D7) with the formula deltaG=270(pH=3D7)=3D deltaG=270(p=
H=3D0) =96 =

NHRTln10-pH=2C where NH is the hydrogen number  of the molecule=2E

Kind Regards

Naji