Re: [PyMOL] chempy documentation
On Mon, Nov 20, 2006 at 10:27:48AM -0800, DeLano Scientific wrote: > My preference would be for a fast, clean, back-end cheminformatics library > with a simple C API that could be exposed to and interporate with Python, > Java, C, C++, SQL, and .NET. Several proprietary examples of this design > exist, and they are all quite successful. > > We need an open-source equivalent! Well, openbabel tries to do that but could need more help from the community maybe. (It is C++ rather than C, though, but has binding for python and other languages). Michael
Re: [PyMOL] chempy documentation
My preference would be for something implemented in Python/C. The project could start with a clean, extensible (it should be easy to add new molecules) and modular Python library and then start replacing some functions with C equivalents. I would like a library that doesn't use inheritance, or use it at less as possible (it makes too difficult to read code) which could only contain descriptions of molecules and maybe perform some basic operations (functions could be and are implemented in other libraries) Even when the library wolud be in Python, It should be easy to "plug" C functions into it so we would not loose in performance. It should also be as similar to chempy as possible so pymol could be easily ported to it. I don't know how well chempy fits with the avobe description, because, due of the lack of documentation, I only use it in a very basic way. Maybe It only needs minor changes and documentation to become the standar in chemical objects for Python. It sounds an interesting project. I would probably join if something comes out Cheers Raúl >CDK is too Java-centric in my view, and I'll be the >first to admit that >Python is much too slow for cheminformatics. > >My preference would be for a fast, clean, back-end >cheminformatics >library >with a simple C API that could be exposed to and >interporate with >Java, C, C++, SQL, and .NET. Several proprietary >examples of this >design >exist, and they are all quite successful. >We need an open-source equivalent! >Cheers, >Warren >DeLano Scientific LLC __ Correo Yahoo! Espacio para todos tus mensajes, antivirus y antispam ¡gratis! Regístrate ya - http://correo.espanol.yahoo.com/
Re: [PyMOL] chempy documentation
CDK is too Java-centric in my view, and I'll be the first to admit that Python is much too slow for cheminformatics. My preference would be for a fast, clean, back-end cheminformatics library with a simple C API that could be exposed to and interporate with Python, Java, C, C++, SQL, and .NET. Several proprietary examples of this design exist, and they are all quite successful. We need an open-source equivalent! Cheers, Warren DeLano Scientific LLC > -Original Message- > From: pymol-users-boun...@lists.sourceforge.net > [mailto:pymol-users-boun...@lists.sourceforge.net] On Behalf > Of Jerome Pansanel > Sent: Monday, November 20, 2006 9:08 AM > To: pymol-users@lists.sourceforge.net > Subject: Re: [PyMOL] chempy documentation > > Hi, > > Frowns is another Python-based chemical informatics library, > but is no more maintained. A great idea would be to initiate > such project. We could based the design on the CDK library > (http://cdk.sourceforge.net/). > > Comments or suggestions ? > > Cheers, > > Jerome Pansanel > > > Le lundi 20 novembre 2006 17:14, DeLano Scientific a écrit : > > Bgbg, > > > > The idea behind chempy was that it could eventually be > developed into > > a Python-based chemical informatics library. In practice, however, > > its capabilites and performace are quite limited and so it > mainly just > > exists for use by PyMOL. No, there is no documentation for chempy > > other than the code and its usage. > > > > Cheers, > > > > DeLano Scientific LLC > > Email Support Services > > > > > -Original Message- > > > From: pymol-users-boun...@lists.sourceforge.net > > > [mailto:pymol-users-boun...@lists.sourceforge.net] On > Behalf Of bgbg > > > bg > > > Sent: Monday, November 20, 2006 4:59 AM > > > To: pymol-users@lists.sourceforge.net > > > Subject: [PyMOL] chempy documentation > > > > > > Hello, all. > > > Is there any chempy documentation available? I've > searched the web > > > for a while, but couldn't find anything relevant. Do PyMol > > > subscribers have access to extra documentation? > > > > > > Thank you > > > > > > -- > > > --- > > > Take Surveys. Earn Cash. Influence the Future of IT Join > > > SourceForge.net's Techsay panel and you'll get the chance > to share > > > your opinions on IT & business topics through brief surveys - and > > > earn cash > > > http://www.techsay.com/default.php?page=join.php&p=sourceforge > > > &CID=DEVDEV > > > ___ > > > PyMOL-users mailing list > > > PyMOL-users@lists.sourceforge.net > > > https://lists.sourceforge.net/lists/listinfo/pymol-users > > > > > -- > > --- Take Surveys. Earn Cash. Influence the Future of IT Join > > SourceForge.net's Techsay panel and you'll get the chance to share > > your opinions on IT & business topics through brief surveys > - and earn > > cash > > > http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEV > > DEV ___ > > PyMOL-users mailing list > > PyMOL-users@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/pymol-users > > -- > --- > Take Surveys. Earn Cash. Influence the Future of IT Join > SourceForge.net's Techsay panel and you'll get the chance to > share your opinions on IT & business topics through brief > surveys - and earn cash > http://www.techsay.com/default.php?page=join.php&p=sourceforge &CID=DEVDEV > ___ > PyMOL-users mailing list > PyMOL-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/pymol-users >
Re: [PyMOL] chempy documentation
Hi, Frowns is another Python-based chemical informatics library, but is no more maintained. A great idea would be to initiate such project. We could based the design on the CDK library (http://cdk.sourceforge.net/). Comments or suggestions ? Cheers, Jerome Pansanel Le lundi 20 novembre 2006 17:14, DeLano Scientific a écrit : > Bgbg, > > The idea behind chempy was that it could eventually be developed into a > Python-based chemical informatics library. In practice, however, its > capabilites and performace are quite limited and so it mainly just exists > for use by PyMOL. No, there is no documentation for chempy other than the > code and its usage. > > Cheers, > > DeLano Scientific LLC > Email Support Services > > > -Original Message- > > From: pymol-users-boun...@lists.sourceforge.net > > [mailto:pymol-users-boun...@lists.sourceforge.net] On Behalf > > Of bgbg bg > > Sent: Monday, November 20, 2006 4:59 AM > > To: pymol-users@lists.sourceforge.net > > Subject: [PyMOL] chempy documentation > > > > Hello, all. > > Is there any chempy documentation available? I've searched > > the web for a while, but couldn't find anything relevant. Do > > PyMol subscribers have access to extra documentation? > > > > Thank you > > > > -- > > --- > > Take Surveys. Earn Cash. Influence the Future of IT Join > > SourceForge.net's Techsay panel and you'll get the chance to > > share your opinions on IT & business topics through brief > > surveys - and earn cash > > http://www.techsay.com/default.php?page=join.php&p=sourceforge > > &CID=DEVDEV > > ___ > > PyMOL-users mailing list > > PyMOL-users@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/pymol-users > > - > Take Surveys. Earn Cash. Influence the Future of IT > Join SourceForge.net's Techsay panel and you'll get the chance to share > your opinions on IT & business topics through brief surveys - and earn cash > http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV > ___ > PyMOL-users mailing list > PyMOL-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/pymol-users
Re: [PyMOL] chempy documentation
Bgbg, The idea behind chempy was that it could eventually be developed into a Python-based chemical informatics library. In practice, however, its capabilites and performace are quite limited and so it mainly just exists for use by PyMOL. No, there is no documentation for chempy other than the code and its usage. Cheers, DeLano Scientific LLC Email Support Services > -Original Message- > From: pymol-users-boun...@lists.sourceforge.net > [mailto:pymol-users-boun...@lists.sourceforge.net] On Behalf > Of bgbg bg > Sent: Monday, November 20, 2006 4:59 AM > To: pymol-users@lists.sourceforge.net > Subject: [PyMOL] chempy documentation > > Hello, all. > Is there any chempy documentation available? I've searched > the web for a while, but couldn't find anything relevant. Do > PyMol subscribers have access to extra documentation? > > Thank you > > -- > --- > Take Surveys. Earn Cash. Influence the Future of IT Join > SourceForge.net's Techsay panel and you'll get the chance to > share your opinions on IT & business topics through brief > surveys - and earn cash > http://www.techsay.com/default.php?page=join.php&p=sourceforge > &CID=DEVDEV > ___ > PyMOL-users mailing list > PyMOL-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/pymol-users >
[PyMOL] chempy documentation
Hello, all. Is there any chempy documentation available? I've searched the web for a while, but couldn't find anything relevant. Do PyMol subscribers have access to extra documentation? Thank you
[PyMOL] chempy documentation
Hello all. I'm planning to write a couple of Pymol plugins, and I would like to know if there is some documentation for the chempy library, and if so, how can I get it Thanks in advance Raul __ Correo Yahoo! Espacio para todos tus mensajes, antivirus y antispam ¡gratis! Regístrate ya - http://correo.espanol.yahoo.com/
