Thanks for the replies. I was looking for the combine molecules function. I use the reaction based joining for ordered connections I want to make. I was looking for something a bit more basic though.
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]<mailto:[email protected]> | W www.icr.ac.uk<http://www.icr.ac.uk/> | Twitter @ICRnews<https://twitter.com/ICRnews> Facebook www.facebook.com/theinstituteofcancerresearch<http://www.facebook.com/theinstituteofcancerresearch> Making the discoveries that defeat cancer [cid:[email protected]] On 1 Dec 2013, at 04:40, Greg Landrum <[email protected]<mailto:[email protected]>> wrote: This is the approach I would use. It allows you to skip the SMILES generation and parsing steps. On Fri, Nov 29, 2013 at 5:31 PM, Markus Hartenfeller <[email protected]<mailto:[email protected]>> wrote: Hi Nick, I'm not 100% sure, but this might do what you are looking for: Chem.CombineMols(molFrags[i], molFrags[i+1]) Best, Markus On 11/29/2013 05:03 PM, Nicholas Firth wrote: > Hi RDKitters, > > This may be a silly question, but I'm wondering if there's any functionality > in RDKit to add two molecules together? I've been writing to SMILES and > joining with a '.' and then reading back in. This feels very cludgy. > > Basically I have two fragments of molecules and I want to add them into one > EditableMol and join these fragments to construct a single molecule. > > Thanks in advance. > > 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]<mailto:[email protected]> > | W www.icr.ac.uk<http://www.icr.ac.uk/> | Twitter @ICRnews > > 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. > > ------------------------------------------------------------------------------ > Rapidly troubleshoot problems before they affect your business. Most IT > organizations don't have a clear picture of how application performance > affects their revenue. With AppDynamics, you get 100% visibility into your > Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! > http://pubads.g.doubleclick.net/gampad/clk?id=84349351&iu=/4140/ostg.clktrk > _______________________________________________ > Rdkit-discuss mailing list > [email protected]<mailto:[email protected]> > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > The information contained in this transmission may contain privileged and > confidential information, including patient information protected by federal > and state privacy laws. It is intended only for the use of the person(s) > named above. If you are not the intended recipient, you are hereby notified > that any review, dissemination, distribution, or duplication of this > communication is strictly prohibited. If you are not the intended recipient, > please contact the sender by reply email and destroy all copies of the > original message. The information contained in this transmission may contain privileged and confidential information, including patient information protected by federal and state privacy laws. It is intended only for the use of the person(s) named above. If you are not the intended recipient, you are hereby notified that any review, dissemination, distribution, or duplication of this communication is strictly prohibited. If you are not the intended recipient, please contact the sender by reply email and destroy all copies of the original message. ------------------------------------------------------------------------------ Rapidly troubleshoot problems before they affect your business. Most IT organizations don't have a clear picture of how application performance affects their revenue. With AppDynamics, you get 100% visibility into your Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! http://pubads.g.doubleclick.net/gampad/clk?id=84349351&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Rapidly troubleshoot problems before they affect your business. Most IT organizations don't have a clear picture of how application performance affects their revenue. With AppDynamics, you get 100% visibility into your Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! http://pubads.g.doubleclick.net/gampad/clk?id=84349351&iu=/4140/ostg.clktrk_______________________________________________ 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.
<<inline: image001.gif>>
------------------------------------------------------------------------------ Rapidly troubleshoot problems before they affect your business. Most IT organizations don't have a clear picture of how application performance affects their revenue. With AppDynamics, you get 100% visibility into your Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! http://pubads.g.doubleclick.net/gampad/clk?id=84349351&iu=/4140/ostg.clktrk
_______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
