Projects / XDrawChem


XDrawChem is a program for drawing chemical structures. Features include fixed length and fixed angle drawing, a ring tool to automatically draw rings, automatic alignment of structures in reactions, 2D structure diagram generation, and 3D structure conversion. It can access structures in the PubChem compound database by name, CAS number, or formula. It can output InChI for structures and search the database by structure. It can predict 1H NMR, 13C NMR, simple IR spectra, and estimated pKa. XDrawChem can work with its native file format, ChemDraw files, and any format supported by OpenBabel (MDL Molfile, CML, etc.).


Recent releases

  •  30 Nov 2005 22:34

    Release Notes: The code has been updated to work with OpenBabel 2.0. A few minor bugs in file transfer and text labels were fixed. This release can export directly to 3D modelling programs.

    •  11 Aug 2005 06:17

      Release Notes: XDrawChem's database is now derived from the much larger PubChem compound database. Minor fixes were made to super- and sub-script drawing, font selection, screen painting, and symbol drawing.

      •  21 Jul 2005 15:42

        Release Notes: A few bugs with screen drawing were fixed. A few new drawing symbols were added. XDrawChem can now output InChI identifiers for structures.

        •  13 Jun 2005 23:36

          Release Notes: Several bugs with memory, drawing objects, and file I/O have been fixed. The paint devices for screen and printer have been consolidated, so print/image output should match what is on screen. More options for text and bracket drawing have been added.

          •  04 May 2005 07:11

            Release Notes: The configure script has been rewritten. Bitmap image quality has been improved. Improvements have been made to atom labeling, arrows, symbols, ring drawing, and editing.


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