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New features in chemtool 1.6
- universal import mode based on BABEL (both openbabel and babel supported)
- Formula weight calculator now handles all main group elements and the first
row of transition elements, and accepts greek phi as phenyl substituent.
- Movable hexagonal or square grid backdrop
- Improved SVG export, optional preview bitmaps in EPS export, optional EMF
export
- Cursor key support for pixel-precise drawing and moving
- The cleanup function now corrects bonds that deviate from ideal
horizontal or vertical orientation by a single pixel
- Color support (bonds and text can be red,green,blue,cyan,magenta or yellow).
- Default bond length now configurable, additional grid positions at two and
three times this length added
- Added a brief help text to accompany the 'About' window in the 'Help' menu.
- Added alternate text font (Times Roman)
- An attachment site can be marked before saving a molecule or fragment,
which act as reference point for adding this fragment to other molecules
(previously, this had to be the first atom in a file). Attachment sites are
marked in the preview window by a small x.
- Background color can now be chosen for screen display and EPS export, and
drawing whiteout boxes under labels is now an option ( off by default !).
- Text at 8,10,12,14,17,20 and 24pt can now coexist in a drawing.
- Increased allowed label length to 100.
- Improved rendering of dashed wedge and dotted lines
- Improved text kerning in xfig-based print and export.
- It is now possible to place an auto-incrementing counter at the cursor
position for numbering sites.
- Changed double bond drawing code to no longer switch sides depending
on drawing (or rotation) angle. (As a result of this, some older drawings
will need fixing)
- Rescaling a molecule now also scales its labels. Downscaling beyond
zero size (causing strange inversions) is no longer possible.
- Renamed the "Orbitals" template menu to "Symbols" and added "plus",
"minus" and a rearrangement arrow to it.
- Added two new bond types, a triple bond with all three lines equal,
and a quadruple bond.
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1.3a1 Fixed and restored XBM export. Added a (almost empty) template menu
(the beginnings of which were already hidden in 1.2a8). Fixed kerning
of mixed sub- and superscripts (as in SO_4^2^-). Changed allocation of
initial drawing area, calculate actual size before saving.
1.3a2 Added option menu for default bond type , added label support to
template function
1.3a3 Reduced preallocated drawing area to 'windowsize+100', as the increase
in 1.3a1 (which used window+1000) caused a massive slowdown at startup.
Freed unneeded pixmaps in the button setup code.
Fragment rotation code now stores the initial coordinates and uses them
as basis for the new positions - the previous, incremental calculation
was severely plagued by accumulation of errors.
1.3a4 Changed bond option menu to use small icons instead of longer and less
clear text labels. Removed check for 'cursor inside marked region' in
'Move' mode to allow smooth dragging. Started populating the O and N
heterocycle panels of the template menu. Fixed a duplicate bond in the
tcdd example, and removed those examples that have become templates.
1.3a5 Added shortcut for some labels - pressing c,n,o,s,p,r,i,h,d or b
inserts the corresponding centered element symbol at the last
drawing position, 'l','1','2','3' insert the left justified labels
'Cl','CH','CH_2','CH_3'. Fixed a GC leak in export_bitmap.
1.3a6 Moved the nucleoside examples to the template system. Made marker
position default to last drawing position, so that the 'Add' function
is now always active. Beginnings of internationalization (.mo file
for German locale added). Fixed naphthalene template, added dicyclo-
pentadiene. Changed Add_atom to automatically convert blanks in label
input to backslashes for storage. Prepared a few drawings for later
inclusion in the template system (camphor,pteridine,caffeine,glucose,
fructose,mannose,galactose,neuraminic acid, spiro[4.5]decane).
1.3a7 Template cleanup: porphine moved to heterocycle panel, spirodecane
added in its place. Glc,Fru,Man,Gal transfered to carbohydrate
templates, caffeine to heterocycles. Czech translation (by Radek
Liboska) added. Improved bounding box coordinates for xfig compound
object (used for sub/superscripted labels) Changed export functions
to remove the intermediate '.f2l' files. Changed orientation in xfig
header to Portrait. Adapted xfig (and xfig-based) export modes to
the new XFig default depth of 100. Changed depth of xfig text (labels)
to 90 and added filled white polygons at depth 95 to hide overlapping
line segments (experimental, used only for sub/superscripted text at
the moment). Reset default filename to 'unnamed' when the current
molecule is deleted.
1.3a8 Changed buttons mark/move/rotate/flip/delete/copy from text to icon
to reclaim space for the text entry box (icons created by Radek
Liboska). Added white polygon to clear area under normal text as well.
1.3a9 Added program icon. Added an interface for Radek Liboskas standalone
program CHT, which calculates sum formula and molecular weight from
a chemtool sketch. Corrected example drawing of brevetoxin.
1.3a10 Really reset mark flag when nothing was within the marker box.
Allow saving only the marked region (formula weight computation only).
Helper program CHT now parses those labels that are not in its
internal table of common substituents; exact mass is now returned
automatically.Added status line with message history.
1.3a11 Internationalization support made optional (define DISABLE_NLS in
the Imakefile if you do not want it) to allow compiling on systems
without GNU-style locale support again.
Improved ring size and position in the benzene and cyclopentadiene
templates (Michael Banck). Reset all marks before loading a template.
If the template menu is already open, pressing the Template button now
brings it to the front. Added templates (inden,biphenyl), removed the
ugly question mark placeholders.
Changed handling of windowmanager events, so that using the window
decorations' CLOSE button brings up the Yes/No dialog while the
chemtool window is still alive.
Changes in helper program CHT (cht011a): now recognizes Ac in complex
substituents; correctly handles aromatic 'ring' in formula input;
checks input file for identifier "Chemtool"; reads number of bonds
from "bonds" line (to handle label-only files gracefully); exits on
unattached labels instead of silently miscalculating formula and
mass. Subsequently updated to Radek Liboskas current version 0.19,
which already includes equivalent changes. Added list of abbreviations
supported by cht.
1.3a12 Reset all marks before 'adding' a sketch. Adding a label on top of an
existing one now replaces the old label as it should. Added a function
for rescaling objects (useful for drawing reagents above the reaction
arrow - but labels are not rescaled yet). Added linetype 13, a single
bond with opaque background (for crossing bonds - see the bicyclooctane
template). Updated the German translation.
This - plus or minus some templates - is my release candidate for 1.3.
1.3a13 Dropped the internal icon, as it was only causing trouble, especially
with KDE. Most window managers allow specification of an external icon
anyway (added chemtool.xpm for this purpose). Moved 'delete fragment'
button to the end of the button row. Updated Czech translation by
Radek Liboska. Added linetype 13 to the helper program CHT, made it
accept any Chemtool 1.x file, not only version 1.2. Updated the
'documentation', i.e. the README file, split out an INSTALL file. Set
version number in chemtool files to 1.3. Fixed bug that left a newly
'added' structure active but unable to move. Rewrote positioning
logic for subscripts and right-justified text in export modes again.
Changed screen display of molecule from 'fixed' fonts to helvetica
as used in the export modes - previously, labels that appeared fine
on screen could overlap in the final (postscript) output. Fixed
'mannose' template that showed exactly this. Added formatting option
'|' for slanted characters (as in iPr,tBu).
1.3a14 Fixed label shortcuts for CH_2 and CH_3 that could crash chemtool
(buffer overrun). Fixed scaling in export function , which had been
applied to labels only. Improved label size at smallest scale. Added
correction factor for sub/superscript after certain characters (the joys
of proportionally-spaced fonts :-( ). Handled reopening of template menu
after a close via the window manager. Updated 'About' menu (mention Radek
Liboska as developer, add the tu-darmstadt webpage).
1.3a15 Changed canvas bitmap allocation to avoid uncovering garbled portions
when the sliders are used. Fixed fragment deletion code (deletion of
the marked fragment and redisplay of the modified drawing are now
performed immediately). This hopefully fixes the crashes some people
have been seeing with this function.
1.3 Added Check for no (or no selected) atoms before trying to delete a
fragment, fixed bug that could deletion of a fragment to fail.
Changed functions for horizontal and vertical flip to transform the
atom(s) directly bonded to the marked fragment as well. Added current
filename (if any) to window title. Use xfig's own arrow type in export
of regular arrows (Michael Banck).
Some code cleanup: removed dead code, fixed unnecessary parameter
passing between functions, tidied formatting with GNU indent. Removed
Imakefile and provided regular Makefile (the build process relies on
gtk-config, not xmkmf, since 1.2), added install targets for the
localization files and manpage. Updated cht to version 1.3.
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