Hi Noel, It worked !!! Actually, I'm not good enough in programming yet to understand that part ! but thanks a lot.
Thanks again Your help was very much appreciated and I will then be able to push my project a little forward David -----Original Message----- From: openbabel-discuss-requ...@lists.sourceforge.net [mailto:openbabel-discuss-requ...@lists.sourceforge.net] Sent: 7 décembre 2011 10:44 To: openbabel-discuss@lists.sourceforge.net Subject: OpenBabel-discuss Digest, Vol 67, Issue 6 Send OpenBabel-discuss mailing list submissions to openbabel-discuss@lists.sourceforge.net To subscribe or unsubscribe via the World Wide Web, visit https://lists.sourceforge.net/lists/listinfo/openbabel-discuss or, via email, send a message with subject or body 'help' to openbabel-discuss-requ...@lists.sourceforge.net You can reach the person managing the list at openbabel-discuss-ow...@lists.sourceforge.net When replying, please edit your Subject line so it is more specific than "Re: Contents of OpenBabel-discuss digest..." Today's Topics: 1. Re: OBDotNet : Integration to intranet aspx web pages ? (Noel O'Boyle) 2. Re: OBDotNet : Integration to intranet aspx web pages ? (David Gauthier) 3. Re: OBDotNet : Integration to intranet aspx web pages ? (Noel O'Boyle) 4. Re: OBDotNet : Integration to intranet aspx web pages ? (David Gauthier) ---------------------------------------------------------------------- Message: 1 Date: Wed, 7 Dec 2011 11:48:29 +0100 From: "Noel O'Boyle" <baoille...@gmail.com> Subject: Re: [Open Babel] OBDotNet : Integration to intranet aspx web pages ? To: David Gauthier <davidgauth...@omegachem.com> Cc: openbabel-discuss@lists.sourceforge.net Message-ID: <CAOC-GK21=jwvjaqkjgvqcmq35tg4vwvfrd-c-cfdse5sbgs...@mail.gmail.com> Content-Type: text/plain; charset=ISO-8859-1 Hi David, I was hoping someone else might respond as I'm not really familiar with Asp.NET (if you have a choice, I'd recommend Django as you can access Open Babel easily from Python). What is the specific problem? Do you get an error message when you try to import the OBDotNet assembly in Asp.NET? I note in passing that the OB release is all 32-bit (as is the .NET assembly) which may cause some problems if linking with 64-bit assemblies. It's fairly easily to point out the relevant API commands that you need to calculate the molecular weight and so forth, but if I understand correctly, your problem is more of a technical one...? - Noel On 6 December 2011 19:58, David Gauthier <davidgauth...@omegachem.com> wrote: > Sorry for the HTML. Here it is in plain text. > > Good morning, > I am writing in regards to OBDotNet and the whole OpenBabel family tools. > > First of all, I am not a computer programmer, but since I can't find any > help around (and couldn't find any clear answers on the web), I am taking > the chance to writing to you. I have a master degree in chemistry and > working and found myself climbing up the ladder at work by providing new > informatics tools to the whole company. I developed several databases and > doing my best to help the chemists but more importantly to use the various > chemical information through the whole business. I started by developing MS > Access database; then splitted them in front and back end; I then moved my > back end databases to SQL and recently to move my Access front end to aspx > (C#) forms. So far, I'm pretty proud of myself but there is still some tools > that would like to implement and if I could, I'm sure I could provide much > more useful tools to our company. > > So far, I was using ChemDraw to draw molecule and paste them in my SQL > database. Works OK, but you'll agree that it is very limited since I'm using > OLE objects and databases end up pretty bulky. With my aspx (C#) forms, and > with the help of Peter Ertl from Novartis, was able to put his Java > Molecular Editor to my forms and then save JME Strings and SMILES to my > databases. ?However, and that is where I need help, I would like to find a > way to write data such as Molecular Formula and Molecular Weight > automatically when the chemists draw their molecules. Moreover, I would > sometimes need to convert data to other formats (such as MOL, Unique SMILES, > and more). For all that, I'm pretty sure that OpenBabel is the tool of > choice. I tried to use all your documentation available on the web but I > believe that I can't go further without help. I was able to install OBDotNet > and run your Example.cs file (and then Example.exe file) on Dos prompt by > following http://openbabel.org/docs/dev/UseTheLibrary/CSharp.html > > I am coding my aspx (C#) pages with Microsoft Visual Web Developer 2008 > Express Edition and running on Windows XP. Is it possible to implement > OBDotNet functions within my pages ? How can I do that ? > > Thank you > > David Gauthier > > > ---------------------------------------------------------------------------- -- > Cloud Services Checklist: Pricing and Packaging Optimization > This white paper is intended to serve as a reference, checklist and point of > discussion for anyone considering optimizing the pricing and packaging model > of a cloud services business. Read Now! > http://www.accelacomm.com/jaw/sfnl/114/51491232/ > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------ Message: 2 Date: Wed, 7 Dec 2011 10:38:17 -0500 From: "David Gauthier" <davidgauth...@omegachem.com> Subject: Re: [Open Babel] OBDotNet : Integration to intranet aspx web pages ? To: "'Noel O'Boyle'" <baoille...@gmail.com> Cc: openbabel-discuss@lists.sourceforge.net Message-ID: <00e701ccb4f6$3db35860$b91a0920$@com> Content-Type: text/plain; charset="iso-8859-1" Hi Noel, I am building my asp.net pages with Microsoft Visual Web Developper 2008 Express Edition. In my C# code, I added the openbabel_csharp.dll and OBdotNet.dll into my library references. I was then able to use OpenBabel in my C# code page. My first problem (now it seems OK) was that openbabel_csharp.dll couldn't be found. I ended up movind the dll to my System32 folder and it seems now to work. My actual problem is that my C# code seems to return 0 in every cases. I dont't get any error message now but 0 is return, regardless of the SMILES I put in my code. Here is an example of my C# code: using System; using System.Collections.Generic; using System.Linq; using System.Web; using System.Web.UI; using System.Web.UI.WebControls; using OpenBabel; using System.Windows.Forms; namespace WebAnalyticalStRom { public partial class Test2 : System.Web.UI.Page { protected void Page_Load(object sender, EventArgs e) { OBConversion obconv = new OBConversion(); obconv.SetInFormat("smi"); OBMol mol = new OBMol(); obconv.ReadString(mol, "CCC"); Response.Write(mol.GetExactMass().ToString()); } } } Thanks for your help David -----Original Message----- From: Noel O'Boyle [mailto:baoille...@gmail.com] Sent: 7 d?cembre 2011 05:48 To: David Gauthier Cc: openbabel-discuss@lists.sourceforge.net Subject: Re: [Open Babel] OBDotNet : Integration to intranet aspx web pages ? Hi David, I was hoping someone else might respond as I'm not really familiar with Asp.NET (if you have a choice, I'd recommend Django as you can access Open Babel easily from Python). What is the specific problem? Do you get an error message when you try to import the OBDotNet assembly in Asp.NET? I note in passing that the OB release is all 32-bit (as is the .NET assembly) which may cause some problems if linking with 64-bit assemblies. It's fairly easily to point out the relevant API commands that you need to calculate the molecular weight and so forth, but if I understand correctly, your problem is more of a technical one...? - Noel On 6 December 2011 19:58, David Gauthier <davidgauth...@omegachem.com> wrote: > Sorry for the HTML. Here it is in plain text. > > Good morning, > I am writing in regards to OBDotNet and the whole OpenBabel family tools. > > First of all, I am not a computer programmer, but since I can't find any > help around (and couldn't find any clear answers on the web), I am taking > the chance to writing to you. I have a master degree in chemistry and > working and found myself climbing up the ladder at work by providing new > informatics tools to the whole company. I developed several databases and > doing my best to help the chemists but more importantly to use the various > chemical information through the whole business. I started by developing MS > Access database; then splitted them in front and back end; I then moved my > back end databases to SQL and recently to move my Access front end to aspx > (C#) forms. So far, I'm pretty proud of myself but there is still some tools > that would like to implement and if I could, I'm sure I could provide much > more useful tools to our company. > > So far, I was using ChemDraw to draw molecule and paste them in my SQL > database. Works OK, but you'll agree that it is very limited since I'm using > OLE objects and databases end up pretty bulky. With my aspx (C#) forms, and > with the help of Peter Ertl from Novartis, was able to put his Java > Molecular Editor to my forms and then save JME Strings and SMILES to my > databases. ?However, and that is where I need help, I would like to find a > way to write data such as Molecular Formula and Molecular Weight > automatically when the chemists draw their molecules. Moreover, I would > sometimes need to convert data to other formats (such as MOL, Unique SMILES, > and more). For all that, I'm pretty sure that OpenBabel is the tool of > choice. I tried to use all your documentation available on the web but I > believe that I can't go further without help. I was able to install OBDotNet > and run your Example.cs file (and then Example.exe file) on Dos prompt by > following http://openbabel.org/docs/dev/UseTheLibrary/CSharp.html > > I am coding my aspx (C#) pages with Microsoft Visual Web Developer 2008 > Express Edition and running on Windows XP. Is it possible to implement > OBDotNet functions within my pages ? How can I do that ? > > Thank you > > David Gauthier > > > ---------------------------------------------------------------------------- -- > Cloud Services Checklist: Pricing and Packaging Optimization > This white paper is intended to serve as a reference, checklist and point of > discussion for anyone considering optimizing the pricing and packaging model > of a cloud services business. Read Now! > http://www.accelacomm.com/jaw/sfnl/114/51491232/ > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------ Message: 3 Date: Wed, 7 Dec 2011 16:41:40 +0100 From: "Noel O'Boyle" <baoille...@gmail.com> Subject: Re: [Open Babel] OBDotNet : Integration to intranet aspx web pages ? To: David Gauthier <davidgauth...@omegachem.com> Cc: openbabel-discuss@lists.sourceforge.net Message-ID: <CAOC-GK3ZpTBn39oSnAQ+-3Vo0Q=c600k-wfa9xiidj1n5pb...@mail.gmail.com> Content-Type: text/plain; charset=ISO-8859-1 I know it's not very elegant, but try copying everything in the Open Babel installation folder to System32 (be careful not to overwrite anything important though!). - Noel On 7 December 2011 16:38, David Gauthier <davidgauth...@omegachem.com> wrote: > Hi Noel, > I am building my asp.net pages with Microsoft Visual Web Developper 2008 > Express Edition. > In my C# code, I added the openbabel_csharp.dll and OBdotNet.dll into my > library references. > I was then able to use OpenBabel in my C# code page. > My first problem (now it seems OK) was that openbabel_csharp.dll couldn't be > found. I ended up movind the dll to my System32 folder and it seems now to > work. > > My actual problem is that my C# code seems to return 0 in every cases. I > dont't get any error message now but 0 is return, regardless of the SMILES I > put in my code. > > Here is an example of my C# code: > > using System; > using System.Collections.Generic; > using System.Linq; > using System.Web; > using System.Web.UI; > using System.Web.UI.WebControls; > using OpenBabel; > using System.Windows.Forms; > > > namespace WebAnalyticalStRom > { > ? ?public partial class Test2 : System.Web.UI.Page > ? ?{ > ? ? ? ?protected void Page_Load(object sender, EventArgs e) > ? ? ? ?{ > ? ? ? ? ? ?OBConversion obconv = new OBConversion(); > ? ? ? ? ? ?obconv.SetInFormat("smi"); > ? ? ? ? ? ?OBMol mol = new OBMol(); > ? ? ? ? ? ?obconv.ReadString(mol, "CCC"); > ? ? ? ? ? ?Response.Write(mol.GetExactMass().ToString()); > ? ? ? ?} > ? ?} > } > > > > Thanks for your help > > David > > -----Original Message----- > From: Noel O'Boyle [mailto:baoille...@gmail.com] > Sent: 7 d?cembre 2011 05:48 > To: David Gauthier > Cc: openbabel-discuss@lists.sourceforge.net > Subject: Re: [Open Babel] OBDotNet : Integration to intranet aspx web pages > ? > > Hi David, > > I was hoping someone else might respond as I'm not really familiar > with Asp.NET (if you have a choice, I'd recommend Django as you can > access Open Babel easily from Python). > > What is the specific problem? Do you get an error message when you try > to import the OBDotNet assembly in Asp.NET? I note in passing that the > OB release is all 32-bit (as is the .NET assembly) which may cause > some problems if linking with 64-bit assemblies. > > It's fairly easily to point out the relevant API commands that you > need to calculate the molecular weight and so forth, but if I > understand correctly, your problem is more of a technical one...? > > - Noel > > On 6 December 2011 19:58, David Gauthier <davidgauth...@omegachem.com> > wrote: >> Sorry for the HTML. Here it is in plain text. >> >> Good morning, >> I am writing in regards to OBDotNet and the whole OpenBabel family tools. >> >> First of all, I am not a computer programmer, but since I can't find any >> help around (and couldn't find any clear answers on the web), I am taking >> the chance to writing to you. I have a master degree in chemistry and >> working and found myself climbing up the ladder at work by providing new >> informatics tools to the whole company. I developed several databases and >> doing my best to help the chemists but more importantly to use the various >> chemical information through the whole business. I started by developing > MS >> Access database; then splitted them in front and back end; I then moved my >> back end databases to SQL and recently to move my Access front end to aspx >> (C#) forms. So far, I'm pretty proud of myself but there is still some > tools >> that would like to implement and if I could, I'm sure I could provide much >> more useful tools to our company. >> >> So far, I was using ChemDraw to draw molecule and paste them in my SQL >> database. Works OK, but you'll agree that it is very limited since I'm > using >> OLE objects and databases end up pretty bulky. With my aspx (C#) forms, > and >> with the help of Peter Ertl from Novartis, was able to put his Java >> Molecular Editor to my forms and then save JME Strings and SMILES to my >> databases. ?However, and that is where I need help, I would like to find a >> way to write data such as Molecular Formula and Molecular Weight >> automatically when the chemists draw their molecules. Moreover, I would >> sometimes need to convert data to other formats (such as MOL, Unique > SMILES, >> and more). For all that, I'm pretty sure that OpenBabel is the tool of >> choice. I tried to use all your documentation available on the web but I >> believe that I can't go further without help. I was able to install > OBDotNet >> and run your Example.cs file (and then Example.exe file) on Dos prompt by >> following http://openbabel.org/docs/dev/UseTheLibrary/CSharp.html >> >> I am coding my aspx (C#) pages with Microsoft Visual Web Developer 2008 >> Express Edition and running on Windows XP. Is it possible to implement >> OBDotNet functions within my pages ? How can I do that ? >> >> Thank you >> >> David Gauthier >> >> >> > ---------------------------------------------------------------------------- > -- >> Cloud Services Checklist: Pricing and Packaging Optimization >> This white paper is intended to serve as a reference, checklist and point > of >> discussion for anyone considering optimizing the pricing and packaging > model >> of a cloud services business. Read Now! >> http://www.accelacomm.com/jaw/sfnl/114/51491232/ >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------ Message: 4 Date: Wed, 7 Dec 2011 10:43:20 -0500 From: "David Gauthier" <davidgauth...@omegachem.com> Subject: Re: [Open Babel] OBDotNet : Integration to intranet aspx web pages ? To: "'Noel O'Boyle'" <baoille...@gmail.com> Cc: openbabel-discuss@lists.sourceforge.net Message-ID: <00e801ccb4f6$f250d540$d6f27fc0$@com> Content-Type: text/plain; charset="iso-8859-1" I'll give it a try Thank you David -----Original Message----- From: Noel O'Boyle [mailto:baoille...@gmail.com] Sent: 7 d?cembre 2011 10:42 To: David Gauthier Cc: openbabel-discuss@lists.sourceforge.net Subject: Re: [Open Babel] OBDotNet : Integration to intranet aspx web pages ? I know it's not very elegant, but try copying everything in the Open Babel installation folder to System32 (be careful not to overwrite anything important though!). - Noel On 7 December 2011 16:38, David Gauthier <davidgauth...@omegachem.com> wrote: > Hi Noel, > I am building my asp.net pages with Microsoft Visual Web Developper 2008 > Express Edition. > In my C# code, I added the openbabel_csharp.dll and OBdotNet.dll into my > library references. > I was then able to use OpenBabel in my C# code page. > My first problem (now it seems OK) was that openbabel_csharp.dll couldn't be > found. I ended up movind the dll to my System32 folder and it seems now to > work. > > My actual problem is that my C# code seems to return 0 in every cases. I > dont't get any error message now but 0 is return, regardless of the SMILES I > put in my code. > > Here is an example of my C# code: > > using System; > using System.Collections.Generic; > using System.Linq; > using System.Web; > using System.Web.UI; > using System.Web.UI.WebControls; > using OpenBabel; > using System.Windows.Forms; > > > namespace WebAnalyticalStRom > { > ? ?public partial class Test2 : System.Web.UI.Page > ? ?{ > ? ? ? ?protected void Page_Load(object sender, EventArgs e) > ? ? ? ?{ > ? ? ? ? ? ?OBConversion obconv = new OBConversion(); > ? ? ? ? ? ?obconv.SetInFormat("smi"); > ? ? ? ? ? ?OBMol mol = new OBMol(); > ? ? ? ? ? ?obconv.ReadString(mol, "CCC"); > ? ? ? ? ? ?Response.Write(mol.GetExactMass().ToString()); > ? ? ? ?} > ? ?} > } > > > > Thanks for your help > > David > > -----Original Message----- > From: Noel O'Boyle [mailto:baoille...@gmail.com] > Sent: 7 d?cembre 2011 05:48 > To: David Gauthier > Cc: openbabel-discuss@lists.sourceforge.net > Subject: Re: [Open Babel] OBDotNet : Integration to intranet aspx web pages > ? > > Hi David, > > I was hoping someone else might respond as I'm not really familiar > with Asp.NET (if you have a choice, I'd recommend Django as you can > access Open Babel easily from Python). > > What is the specific problem? Do you get an error message when you try > to import the OBDotNet assembly in Asp.NET? I note in passing that the > OB release is all 32-bit (as is the .NET assembly) which may cause > some problems if linking with 64-bit assemblies. > > It's fairly easily to point out the relevant API commands that you > need to calculate the molecular weight and so forth, but if I > understand correctly, your problem is more of a technical one...? > > - Noel > > On 6 December 2011 19:58, David Gauthier <davidgauth...@omegachem.com> > wrote: >> Sorry for the HTML. Here it is in plain text. >> >> Good morning, >> I am writing in regards to OBDotNet and the whole OpenBabel family tools. >> >> First of all, I am not a computer programmer, but since I can't find any >> help around (and couldn't find any clear answers on the web), I am taking >> the chance to writing to you. I have a master degree in chemistry and >> working and found myself climbing up the ladder at work by providing new >> informatics tools to the whole company. I developed several databases and >> doing my best to help the chemists but more importantly to use the various >> chemical information through the whole business. I started by developing > MS >> Access database; then splitted them in front and back end; I then moved my >> back end databases to SQL and recently to move my Access front end to aspx >> (C#) forms. So far, I'm pretty proud of myself but there is still some > tools >> that would like to implement and if I could, I'm sure I could provide much >> more useful tools to our company. >> >> So far, I was using ChemDraw to draw molecule and paste them in my SQL >> database. Works OK, but you'll agree that it is very limited since I'm > using >> OLE objects and databases end up pretty bulky. With my aspx (C#) forms, > and >> with the help of Peter Ertl from Novartis, was able to put his Java >> Molecular Editor to my forms and then save JME Strings and SMILES to my >> databases. ?However, and that is where I need help, I would like to find a >> way to write data such as Molecular Formula and Molecular Weight >> automatically when the chemists draw their molecules. Moreover, I would >> sometimes need to convert data to other formats (such as MOL, Unique > SMILES, >> and more). For all that, I'm pretty sure that OpenBabel is the tool of >> choice. I tried to use all your documentation available on the web but I >> believe that I can't go further without help. I was able to install > OBDotNet >> and run your Example.cs file (and then Example.exe file) on Dos prompt by >> following http://openbabel.org/docs/dev/UseTheLibrary/CSharp.html >> >> I am coding my aspx (C#) pages with Microsoft Visual Web Developer 2008 >> Express Edition and running on Windows XP. Is it possible to implement >> OBDotNet functions within my pages ? How can I do that ? >> >> Thank you >> >> David Gauthier >> >> >> > ---------------------------------------------------------------------------- > -- >> Cloud Services Checklist: Pricing and Packaging Optimization >> This white paper is intended to serve as a reference, checklist and point > of >> discussion for anyone considering optimizing the pricing and packaging > model >> of a cloud services business. Read Now! >> http://www.accelacomm.com/jaw/sfnl/114/51491232/ >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------ ---------------------------------------------------------------------------- -- Cloud Services Checklist: Pricing and Packaging Optimization This white paper is intended to serve as a reference, checklist and point of discussion for anyone considering optimizing the pricing and packaging model of a cloud services business. Read Now! http://www.accelacomm.com/jaw/sfnl/114/51491232/ ------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss End of OpenBabel-discuss Digest, Vol 67, Issue 6 ************************************************ ------------------------------------------------------------------------------ Cloud Services Checklist: Pricing and Packaging Optimization This white paper is intended to serve as a reference, checklist and point of discussion for anyone considering optimizing the pricing and packaging model of a cloud services business. Read Now! http://www.accelacomm.com/jaw/sfnl/114/51491232/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
