Thank you very much!! I'll do it Best, Andrés
El Aug 26, 2014, a las 5:22 PM, Nicholas Firth escribió: > Hi, > > I personally don't use the inChi support, but I am aware that you have to > install it as an optional package. > > Optional packages > If you would like to install the RDKit InChI support (first available in > the Q2 2011 release), follow the instructions in $RDBASE/External/INCHI-API > to get a copy of the InChI source and put it in the appropriate place. > > > You can read more on the installation page > (http://www.rdkit.org/docs/Install.html). Good luck! > > Best, > Nick > > Nicholas C. Firth | PhD Student | Cancer Therapeutics > The Institute of Cancer Research | 15 Cotswold Road | Belmont | Sutton | > Surrey | SM2 5NG > T 020 8722 4033 | E [email protected] | W www.icr.ac.uk | Twitter > @ICRnews > > ________________________________________ > From: acanada [[email protected]] > Sent: 26 August 2014 16:17 > To: Paul Emsley > Cc: [email protected] > Subject: Re: [Rdkit-discuss] Write mol/sdf files > > Thank you for your answer. That is what I'm trying to do. Having the inchi > string inside inChi variable: > > from rdkit import Chem > m = Chem.MolFromInchi(inChi) > > > I get this error > AttributeError: 'module' object has no attribute 'MolFromInchi' > I think it is well imported, isn't it? > > > > > > El Aug 26, 2014, a las 4:55 PM, Paul Emsley escribió: > >> On 26/08/14 10:42, acanada wrote: >>> >>> What is the best approach to write mol/sdf files for a compound which I >>> already have chebi, inChi? >>> >>> >> >> m=Chem.MolFromInchi('InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3') >> print >>file('foo.mol','w+'),Chem.MolToMolBlock(m) >> >> >> >> ------------------------------------------------------------------------------ >> Slashdot TV. >> Video for Nerds. Stuff that matters. >> http://tv.slashdot.org/ >> _______________________________________________ >> Rdkit-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > > **NOTA DE CONFIDENCIALIDAD** Este correo electrónico, y en su caso los > ficheros adjuntos, pueden contener información protegida para el uso > exclusivo de su destinatario. Se prohíbe la distribución, reproducción o > cualquier otro tipo de transmisión por parte de otra persona que no sea el > destinatario. Si usted recibe por error este correo, se ruega comunicarlo al > remitente y borrar el mensaje recibido. > **CONFIDENTIALITY NOTICE** This email communication and any attachments may > contain confidential and privileged information for the sole use of the > designated recipient named above. Distribution, reproduction or any other use > of this transmission by any party other than the intended recipient is > prohibited. If you are not the intended recipient please contact the sender > and delete all copies. > > > ------------------------------------------------------------------------------ > Slashdot TV. > Video for Nerds. Stuff that matters. > http://tv.slashdot.org/ > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company > Limited by Guarantee, Registered in England under Company No. 534147 with its > Registered Office at 123 Old Brompton Road, London SW7 3RP. > > This e-mail message is confidential and for use by the addressee only. If > the message is received by anyone other than the addressee, please return the > message to the sender by replying to it and then delete the message from your > computer and network. **NOTA DE CONFIDENCIALIDAD** Este correo electrónico, y en su caso los ficheros adjuntos, pueden contener información protegida para el uso exclusivo de su destinatario. Se prohíbe la distribución, reproducción o cualquier otro tipo de transmisión por parte de otra persona que no sea el destinatario. Si usted recibe por error este correo, se ruega comunicarlo al remitente y borrar el mensaje recibido. **CONFIDENTIALITY NOTICE** This email communication and any attachments may contain confidential and privileged information for the sole use of the designated recipient named above. Distribution, reproduction or any other use of this transmission by any party other than the intended recipient is prohibited. If you are not the intended recipient please contact the sender and delete all copies. ------------------------------------------------------------------------------ Slashdot TV. Video for Nerds. Stuff that matters. http://tv.slashdot.org/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
