<div dir="ltr">Xavier<div><br></div><div>This should work. Can you send the SMILES and more details about the symptom of the problem.</div><div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr">Cheers<div><br></div><div>Nigel<div><br></div><div>---</div><div>Nigel W. Moriarty<br>Building 33R0349, Molecular Biophysics and Integrated Bioimaging</div><div>Lawrence Berkeley National Laboratory<br>Berkeley, CA 94720-8235<br>Phone : 510-486-5709 Email : NWMoriarty@LBL.gov<br>Fax : 510-486-5909 Web : <a href="http://CCI.LBL.gov" target="_blank">CCI.LBL.gov</a></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 11, 2020 at 11:32 AM Xavier Brazzolotto <<a href="mailto:xavier.brazzolotto@chemdef.fr">xavier.brazzolotto@chemdef.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;">Dear all,<div><br></div><div>I use phenix.elbow in order to generate mol2 files that will then be used in a docking process through autodock/vina.</div><div><br></div><div>I am facing a strange issue. While using a SMILES string bearing stereochemistry at a desired phosphorous atom as eLBOW input file, the correct stereochemistry is not respected in the output files.</div><div>While giving P<i>R</i> or P<i>R compound, </i>I always end up with the very same enantiomer…</div><div><br></div><div>Maybe eLBOW does not handle the phosphorous specific stereochemistry ?</div><div><br></div><div>Many thanks</div><div><br></div><div><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="text-align:start;text-indent:0px"><div style="text-align:start;text-indent:0px"><div style="text-align:start;text-indent:0px"><div style="text-align:start;text-indent:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px">Xavier Brazzolotto, PhD</div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><br></div></div></div></div></div></div></div></div></div>
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