File formats/Converters - Revision history

AngelHerraez: Balloon

2019-03-17T11:45:46Z

Balloon

AngelHerraez at 12:50, 26 September 2010

2010-09-26T12:50:56Z

AngelHerraez: /* Online */

2010-09-08T19:31:46Z

‎Online

AngelHerraez: /* Online */

2010-09-07T22:20:53Z

‎Online

AngelHerraez: /* Online */

2010-09-03T16:33:55Z

‎Online

AngelHerraez: fill content brought from File formats page

2009-04-23T19:41:24Z

fill content brought from File formats page

AngelHerraez: for splitting the contents of File formats page

2009-04-23T19:09:16Z

for splitting the contents of File formats page

New page

for splitting the contents of [[File formats]] page
--to be done

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 == Using downloaded software ==
 * [http://www.openbabel.org/ Open Babel]
 == Online ==

@@ Line 9: / Line 9: @@
 *: 39 input formats, 48 output formats; by file upload; Java-based.
 * [http://www.webqc.org/molecularformatsconverter.php Molecular Formats Converter] in the WebQC.Org Chemical Portal, by Vitalii Vanovschi.
-*: 50 input formats, 57 output formats; allows to add or delete hydrogens; by file upload or by text entry.
+*: 50 input formats, 57 output formats; allows to add or delete hydrogens; by file upload or by text entry. Returns result in a text box.
 * [http://www.molecular-networks.com/online_demos/convert_demo.html Online demonstration of the CONVERT program] by Molecular Networks.
 *: 34 output formats; by file upload.
 * Jmol 12 (application and signed applet) can load text strings in SMILES or JME formats and convert them to 3D models using external web servers.
-*: (''this needs verification and detailed explanation, but is possible; search the scripting documentation and the email lists for hints'')
+*: See [[File formats/Chemical Structure]] for details.
-* Convert SMILES<sup>1D</sup>, InChI<sup>1D</sup> or InChIKeys<sup>1D</sup><br> to JME<sup>1D</sup>, InChI<sup>1D</sup>, MOL<sup>2D</sup>, SDF<sup>2D</sup>, XYZ<sup>3D</sup>, PDB<sup>3D</sup>, MOL2<sup>3D</sup>, GIF<sup>2D</sup>, PNG<sup>2D</sup>,... using the CACTVS server at NIH:<br>Examples:
+* Convert SMILES<sup>1D</sup>, InChI<sup>1D</sup> or InChIKeys<sup>1D</sup><br> to InChI<sup>1D</sup>, JME<sup>2D</sup>, MOL<sup>3D</sup>, SDF<sup>3D</sup>, XYZ<sup>3D</sup>, PDB<sup>3D</sup>, MOL2<sup>3D</sup>, GIF<sup>2D</sup>, PNG<sup>2D</sup>,... using the CACTUS server at NIH:<br>Examples:
   http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=jme
   http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=pdb

@@ Line 14: / Line 14: @@
 * Jmol 12 (application and signed applet) can load text strings in SMILES or JME formats and convert them to 3D models using external web servers.
 *: (''this needs verification and detailed explanation, but is possible; search the scripting documentation and the email lists for hints'')
-* Convert SMILES<sup>1D</sup> to JME<sup>1D</sup>, InChI<sup>1D</sup>, MOL<sup>2D</sup>, SDF<sup>2D</sup>, PDB<sup>3D</sup>, GIF<sup>2D</sup>, PNG<sup>2D</sup>,... using the CACTVS server at NIH:
+* Convert SMILES<sup>1D</sup>, InChI<sup>1D</sup> or InChIKeys<sup>1D</sup><br> to JME<sup>1D</sup>, InChI<sup>1D</sup>, MOL<sup>2D</sup>, SDF<sup>2D</sup>, XYZ<sup>3D</sup>, PDB<sup>3D</sup>, MOL2<sup>3D</sup>, GIF<sup>2D</sup>, PNG<sup>2D</sup>,... using the CACTVS server at NIH:<br>Examples:
   http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=jme
   http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=pdb

@@ Line 14: / Line 14: @@
 * Jmol 12 (application and signed applet) can load text strings in SMILES or JME formats and convert them to 3D models using external web servers.
 *: (''this needs verification and detailed explanation, but is possible; search the scripting documentation and the email lists for hints'')
-* Convert SMILES to JME, InChI, MOL, SDF, PDB, GIF,... using the CACTVS server at NIH:
+* Convert SMILES<sup>1D</sup> to JME<sup>1D</sup>, InChI<sup>1D</sup>, MOL<sup>2D</sup>, SDF<sup>2D</sup>, PDB<sup>3D</sup>, GIF<sup>2D</sup>, PNG<sup>2D</sup>,... using the CACTVS server at NIH:
 *: example:
   http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=jme
-  http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=mol
+  http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=pdb

← Older revision		Revision as of 16:33, 3 September 2010
Line 12:		Line 12:
	* [http://www.molecular-networks.com/online_demos/convert_demo.html Online demonstration of the CONVERT program] by Molecular Networks.		* [http://www.molecular-networks.com/online_demos/convert_demo.html Online demonstration of the CONVERT program] by Molecular Networks.
	*: 34 output formats; by file upload.		*: 34 output formats; by file upload.
		+	* Jmol 12 (application and signed applet) can load text strings in SMILES or JME formats and convert them to 3D models using external web servers.
		+	*: (''this needs verification and detailed explanation, but is possible; search the scripting documentation and the email lists for hints'')
		+	* Convert SMILES to JME, InChI, MOL, SDF, PDB, GIF,... using the CACTVS server at NIH:
		+	*: example:
		+	http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=jme
		+	http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=mol

← Older revision		Revision as of 19:41, 23 April 2009
Line 1:		Line 1:
−	for ~~splitting the contents of~~ [[~~File~~ formats]] ~~page~~	+	{{File_Formats}}
−	~~--to be done~~	+	= Converter software for coordinate file formats =
		+	How to convert your file from one format to another:
		+	== Using downloaded software ==
		+	* [http://www.openbabel.org/ Open Babel]
		+
		+	== Online ==
		+	* [http://www.vcclab.org/lab/babel/start.html E-BABEL Interactive Molecular Structure Formats Interconversion Program]. Part of the Virtual Computational Chemistry Laboratory; uses the Open Babel engine.
		+	*: 39 input formats, 48 output formats; by file upload; Java-based.
		+	* [http://www.webqc.org/molecularformatsconverter.php Molecular Formats Converter] in the WebQC.Org Chemical Portal, by Vitalii Vanovschi.
		+	*: 50 input formats, 57 output formats; allows to add or delete hydrogens; by file upload or by text entry.
		+	* [http://www.molecular-networks.com/online_demos/convert_demo.html Online demonstration of the CONVERT program] by Molecular Networks.
		+	*: 34 output formats; by file upload.