<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-size:large;color:#000000">Hello again!</div><div class="gmail_default" style="font-size:large;color:#000000"><br></div><div class="gmail_default" style="font-size:large;color:#000000">@Jaime<br></div><div class="gmail_default" style="font-size:large;color:#000000">Thanks, PyChimera worked great!</div><div class="gmail_default" style="font-size:large;color:#000000"><br></div><div class="gmail_default" style="font-size:large;color:#000000">@Eric<br></div><div class="gmail_default" style="font-size:large;color:#000000">I wrote a script and posted it to a new thread to avoid confusion with this one. However, I just spotted a flaw. Is it possible to control to which oxygen of the carboxylate the proton is added? Ideally, I want to get both alternative protonations. If not then to flip the resulting carboxylic group by 180 degrees. Could you give me some hints, please?</div><div class="gmail_default" style="font-size:large;color:#000000"><br></div><div class="gmail_default" style="font-size:large;color:#000000">best,</div><div class="gmail_default" style="font-size:large;color:#000000">Thomas</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr"><br></div></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>


        
        
        
        

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<p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0)"><span style="font-family:arial,helvetica,sans-serif"><font size="2">Dr Thomas Evangelidis</font></span></span></p><p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:small">Research Scientist</span></p><p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:small"><a href="https://www.uochb.cz/web/structure/31.html?lang=en" target="_blank">IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences</a></span></p><font size="2"><div><font color="#000000" face="arial, helvetica, sans-serif"><div>Prague, Czech Republic</div><div>  & </div></font></div><font color="#000000" face="arial, helvetica, sans-serif"><a href="https://www.ceitec.eu/" target="_blank">CEITEC - Central European Institute of Technology</a></font><br><font color="#000000" face="arial, helvetica, sans-serif">Brno, Czech Republic </font></font></div><div><font size="2"><font color="#000000" face="arial, helvetica, sans-serif"><br></font></font></div><div dir="ltr"><p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0)"><span style="font-family:arial,helvetica,sans-serif"><font size="2">email: </font></span></span><a href="mailto:tevang3@gmail.com" style="font-size:small;font-family:arial,helvetica,sans-serif" target="_blank">tevang3@gmail.com</a></p><p style="margin-bottom:0cm" align="LEFT"><span style="color:rgb(0,0,0)"><span style="font-family:arial,helvetica,sans-serif"><font size="2">website:
<a href="https://sites.google.com/site/thomasevangelidishomepage/" target="_blank">https://sites.google.com/site/thomasevangelidishomepage/</a></font></span></span></p><span style="color:rgb(0,0,0)"><br><br></span><p style="margin-bottom:0cm" align="LEFT">
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