[Rdkit-discuss] install rdkit cartridge
How to install RDKit cartridge? The instructions here show how to use it, but not how to install it. http://www.rdkit.org/docs/Cartridge.html I have RDKit and PostgreSQL installed from the corresponding Debian packages, but alas no cartridge :-( Tim -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] install rdkit cartridge
Dear Tim, please take a look at this README in your installation: your RDKit folder/Code/PgSQL/rdkit/README It essentially boils down to this: cd $RDBASE/Code/PgSQL/rdkit $ make $ sudo make install $ make installcheck (only the second step has to be performed as root) Kind regards, Axel On 04/24/2015 01:33 PM, Tim Dudgeon wrote: How to install RDKit cartridge? The instructions here show how to use it, but not how to install it. http://www.rdkit.org/docs/Cartridge.html I have RDKit and PostgreSQL installed from the corresponding Debian packages, but alas no cartridge :-( Tim -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] install rdkit cartridge
Hi Tim, I'm not sure about this, but I think that in order to use the cartridge you have to build RDKit and cartridge from source. Regards, Christos Kannas Sent from my Galaxy Note 4. On 24 Apr 2015 13:47, Tim Dudgeon tdudgeon...@gmail.com wrote: Is it possible when using the packages? I'm trying to get a reproducible build process so prefer not to have to build from sources. Tim On 24/04/2015 13:29, Axel Pahl wrote: The instructions below appliy to the RDKit installation from source and are probably not applicable to the Debian package, sorry for generating confusion. Kind regards, Axel On 04/24/2015 02:24 PM, Axel Pahl wrote: Dear Tim, please take a look at this README in your installation: your RDKit folder/Code/PgSQL/rdkit/README It essentially boils down to this: cd $RDBASE/Code/PgSQL/rdkit $ make $ sudo make install $ make installcheck (only the second step has to be performed as root) Kind regards, Axel On 04/24/2015 01:33 PM, Tim Dudgeon wrote: How to install RDKit cartridge? The instructions here show how to use it, but not how to install it. http://www.rdkit.org/docs/Cartridge.html I have RDKit and PostgreSQL installed from the corresponding Debian packages, but alas no cartridge :-( Tim -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] install rdkit cartridge
Is it possible when using the packages? I'm trying to get a reproducible build process so prefer not to have to build from sources. Tim On 24/04/2015 13:29, Axel Pahl wrote: The instructions below appliy to the RDKit installation from source and are probably not applicable to the Debian package, sorry for generating confusion. Kind regards, Axel On 04/24/2015 02:24 PM, Axel Pahl wrote: Dear Tim, please take a look at this README in your installation: your RDKit folder/Code/PgSQL/rdkit/README It essentially boils down to this: cd $RDBASE/Code/PgSQL/rdkit $ make $ sudo make install $ make installcheck (only the second step has to be performed as root) Kind regards, Axel On 04/24/2015 01:33 PM, Tim Dudgeon wrote: How to install RDKit cartridge? The instructions here show how to use it, but not how to install it. http://www.rdkit.org/docs/Cartridge.html I have RDKit and PostgreSQL installed from the corresponding Debian packages, but alas no cartridge :-( Tim -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] install rdkit cartridge
The instructions below appliy to the RDKit installation from source and are probably not applicable to the Debian package, sorry for generating confusion. Kind regards, Axel On 04/24/2015 02:24 PM, Axel Pahl wrote: Dear Tim, please take a look at this README in your installation: your RDKit folder/Code/PgSQL/rdkit/README It essentially boils down to this: cd $RDBASE/Code/PgSQL/rdkit $ make $ sudo make install $ make installcheck (only the second step has to be performed as root) Kind regards, Axel On 04/24/2015 01:33 PM, Tim Dudgeon wrote: How to install RDKit cartridge? The instructions here show how to use it, but not how to install it. http://www.rdkit.org/docs/Cartridge.html I have RDKit and PostgreSQL installed from the corresponding Debian packages, but alas no cartridge :-( Tim -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] install rdkit cartridge
Hi Tim, I don't think the cartridge is made available as part of the debian packaging. Gianluca includes it as part of his fedora packages ( https://copr.fedoraproject.org/coprs/giallu/rdkit/) but I believe that it's not there for debian. You might try asking on the debichem list ( http://lists.alioth.debian.org/mailman/listinfo/debichem-users) to see if anyone is willing to add the cartridge to the debichem packages. -greg On Fri, Apr 24, 2015 at 2:47 PM, Tim Dudgeon tdudgeon...@gmail.com wrote: Is it possible when using the packages? I'm trying to get a reproducible build process so prefer not to have to build from sources. Tim On 24/04/2015 13:29, Axel Pahl wrote: The instructions below appliy to the RDKit installation from source and are probably not applicable to the Debian package, sorry for generating confusion. Kind regards, Axel On 04/24/2015 02:24 PM, Axel Pahl wrote: Dear Tim, please take a look at this README in your installation: your RDKit folder/Code/PgSQL/rdkit/README It essentially boils down to this: cd $RDBASE/Code/PgSQL/rdkit $ make $ sudo make install $ make installcheck (only the second step has to be performed as root) Kind regards, Axel On 04/24/2015 01:33 PM, Tim Dudgeon wrote: How to install RDKit cartridge? The instructions here show how to use it, but not how to install it. http://www.rdkit.org/docs/Cartridge.html I have RDKit and PostgreSQL installed from the corresponding Debian packages, but alas no cartridge :-( Tim -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Java and sdf.gz files
Matthew, On Fri, Apr 24, 2015 at 11:43 PM, Matthew Lardy mla...@gmail.com wrote: I am trying to open and write compressed sd files with the Java wrappers. I know, and have, been able to do this in Python but has anyone cracked how to read and write sdf.gz files in Java? After googling around a bit, it doesn't look like this is currently doable. Dealing with passing streams between languages seems to be something that SWIG struggles with (understandable... it's not going to be an easy thing to do). One option would be to add the support directly to the java wrappers using the boost::iostreams library (this is how compressed files used to be handled from within Python). This adds some additional dependencies (you'd need to have a compiled version of boost::iostreams and all of its dependencies available), and will require some coding, but would be robust and perform well. It's something worth thinking about for the Q3 release. -greg -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] Java and sdf.gz files
Hi all, I am trying to open and write compressed sd files with the Java wrappers. I know, and have, been able to do this in Python but has anyone cracked how to read and write sdf.gz files in Java? Thanks in advance! Matthew -- One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
