[Rdkit-discuss] RDKit Tools for the IPython Notebook
Dear fellow RDKitters, the RDKit community is always so helpful that I wanted share back two functions that I use in the IPython Notebook from which I thought that they could be of use to others, as well. - show_table: Display a list of molecules in a table with molecule properties as columns. When an ID property is given, the table becomes interactive and compounds can be selected. I know that this can be also done with PandasTools but that might be overkill in some situations. Also the table from Pandas is not interactive to my knowledge. - jsme: Display Peter Ertl's Javascript Melecule Editor to enter a molecule directly in the IPython notebook (how cool is that??) If you are interested, please have a look at the GitHub https://github.com/apahl/rdkit_ipynb_tools repo and the example http://nbviewer.ipython.org/github/apahl/rdkit_ipynb_tools/blob/master/rdkit_ipynb_tools.ipynb notebook. Kind regards, Axel -- Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] RDKit Tools for the IPython Notebook
Axel, this is seriously cool! Many thanks! George On 2 July 2015 at 13:31, Axel Pahl axelp...@gmx.de wrote: Dear fellow RDKitters, the RDKit community is always so helpful that I wanted share back two functions that I use in the IPython Notebook from which I thought that they could be of use to others, as well. - show_table: Display a list of molecules in a table with molecule properties as columns. When an ID property is given, the table becomes interactive and compounds can be selected. I know that this can be also done with PandasTools but that might be overkill in some situations. Also the table from Pandas is not interactive to my knowledge. - jsme: Display Peter Ertl's Javascript Melecule Editor to enter a molecule directly in the IPython notebook (how cool is that??) If you are interested, please have a look at the GitHub https://github.com/apahl/rdkit_ipynb_tools repo and the example http://nbviewer.ipython.org/github/apahl/rdkit_ipynb_tools/blob/master/rdkit_ipynb_tools.ipynb notebook. Kind regards, Axel -- Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] rev5771 and boost_chrono?
Hi James, On Thu, Jul 2, 2015 at 8:15 PM, James Davidson j.david...@vernalis.com wrote: I recently rebuilt RDKit under 64bit Windows and things worked great for me. However, I found that when I shared the build with another user, things weren’t so good – “from rdkit.Chem import AllChem” gave a DLL error that pointed to rdForceFieldHelpers.pyd. So I then ran Dependecy Walker and, as well as pointing at the usual boost libraries (python, system, thread), it also pointed at chrono. This is the first time I had seen this. Adding boost_chrono-vc110-mt-1_56.dll to the other user’s rdkit/lib folder sorted the issue – which is great. Yes, unfortunately newer versions of boost.thread also have a dependency on boost.chrono. Apologies that I didn't remember to document this anywhere. So this is a heads-up, in case it helps others; but also a question: is there a good way to figure out all the boost dependencies ahead of deploying? Great question. Unfortunately I don't have a good answer. There's not a particular dll or pyd file you can look at to see everything that's in use. -greg -- Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] RDKit Tools for the IPython Notebook
Just WOW Axel. This is useful. Perhaps they will be merged in some future version of RDKit? - Jean-Paul Ebejer Early Stage Researcher On 2 July 2015 at 15:20, George Papadatos gpapada...@gmail.com wrote: Axel, this is seriously cool! Many thanks! George On 2 July 2015 at 13:31, Axel Pahl axelp...@gmx.de wrote: Dear fellow RDKitters, the RDKit community is always so helpful that I wanted share back two functions that I use in the IPython Notebook from which I thought that they could be of use to others, as well. - show_table: Display a list of molecules in a table with molecule properties as columns. When an ID property is given, the table becomes interactive and compounds can be selected. I know that this can be also done with PandasTools but that might be overkill in some situations. Also the table from Pandas is not interactive to my knowledge. - jsme: Display Peter Ertl's Javascript Melecule Editor to enter a molecule directly in the IPython notebook (how cool is that??) If you are interested, please have a look at the GitHub https://github.com/apahl/rdkit_ipynb_tools repo and the example http://nbviewer.ipython.org/github/apahl/rdkit_ipynb_tools/blob/master/rdkit_ipynb_tools.ipynb notebook. Kind regards, Axel -- Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/ ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] rev5771 and boost_chrono?
Dear All, I recently rebuilt RDKit under 64bit Windows and things worked great for me. However, I found that when I shared the build with another user, things weren't so good - from rdkit.Chem import AllChem gave a DLL error that pointed to rdForceFieldHelpers.pyd. So I then ran Dependecy Walker and, as well as pointing at the usual boost libraries (python, system, thread), it also pointed at chrono. This is the first time I had seen this. Adding boost_chrono-vc110-mt-1_56.dll to the other user's rdkit/lib folder sorted the issue - which is great. So this is a heads-up, in case it helps others; but also a question: is there a good way to figure out all the boost dependencies ahead of deploying? Kind regards James __ PLEASE READ: This email is confidential and may be privileged. It is intended for the named addressee(s) only and access to it by anyone else is unauthorised. If you are not an addressee, any disclosure or copying of the contents of this email or any action taken (or not taken) in reliance on it is unauthorised and may be unlawful. If you have received this email in error, please notify the sender or postmas...@vernalis.com. Email is not a secure method of communication and the Company cannot accept responsibility for the accuracy or completeness of this message or any attachment(s). Please check this email for virus infection for which the Company accepts no responsibility. If verification of this email is sought then please request a hard copy. Unless otherwise stated, any views or opinions presented are solely those of the author and do not represent those of the Company. The Vernalis Group of Companies 100 Berkshire Place Wharfedale Road Winnersh, Berkshire RG41 5RD, England Tel: +44 (0)118 938 To access trading company registration and address details, please go to the Vernalis website at www.vernalis.com and click on the Company address and registration details link at the bottom of the page.. __-- Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
