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CHEMTOOL(1)			 User commands			   CHEMTOOL(1)

NAME
       chemtool	- chemical structures editor

SYNOPSIS
       chemtool	[filename]

DESCRIPTION
       chemtool	 is a program for drawing organic molecules and	exporting them
       as a X bitmap, PNG, PicTeX,  Xfig, SVG, SXD, MDL	or EPS file.  It  runs
       under the X Window System using the GTK widget set.

       The program offers essentially unlimited	undo/redo, two text fonts plus
       symbols,	seven colors, drawing at several zoom scales, and  square  and
       hexagonal backdrop grids	for easier alignment.

EXAMPLES
       In  all	drawing	 and editing modes, mouse button one (usually the left
       button) is used to mark or draw objects,	while button three (the	 right
       button)	can  be	used to	delete objects of the current type. The	middle
       button is mainly	used in	the bond drawing modes where  it  allows  fast
       changing	 of bondtypes.	Starting with version 1.5, the default storage
       directory for datafiles,	and the	filename  extension  to	 use,  can  be
       saved via a configuration dialog.

   Drawing of bonds:
       Bonds  can  be  drawn  in  4  different	angle  settings	 (hexagon with
       30<degree> intervals, two pentagons with	72<degree> intervals  (differ-
       ent orientation), and a 45<degree> i octagon). (Intermediate angles are
       possible	in all of these	modes as well -	just ignore the	marker	points
       in this case).

       The  bond  style	chooser	in the center of the button bar	determines the
       type of bond that is drawn - initially, this is a single	bond.  If  you
       want  to	 change	 the type of a bond later, either click	on it with the
       middle button of	your mouse to advance to the next type(s),  or	select
       the  appropriate	 type  in the chooser and then switch to bondtype mode
       and pick	all bonds that you want	to change over to the new  type.  (The
       color  used  for	 the  bond  is updated at the same time	if necessary.)
       Pressing	the middle mousebutton on a bond when in 'Bondtype'  mode  re-
       verses the direction of that bond.

       Using  the third	(usually the right) mouse button deletes the bond next
       to the cursor position.

       The available bond types	are:

	       o single	bond

	       o double	bond

	       o double	bond (shorter line on the other	side)

	       o centered double bond

	       o triple	bond (flanking lines shorter than central)

	       o triple	bond (with equal line lengths)

	       o quadruple bond

	       o wedge-shaped bond

	       o dashed	wedge-shaped bond

	       o wavy line

	       o half arrow

	       o regular arrow

	       o wide bond

	       o circle

	       o dotted	line

	       o overlapping single bond (which	cuts out a  segment  from  any
		 bond it crosses)

	       o light pi orbital lobe

	       o dark pi orbital lobe

   Semiautomatic drawing of rings:
       Rings  of  3 to 12 members can be drawn easily by holding down the Ctrl
       key while drawing a line. This line will	then become the	first  segment
       of  a ring that is automatically	drawn in clockwise direction. The size
       of the ring defaults to that appropriate	for the	selected drawing  mode
       (i.e. 5,	6 or 8 sides), but it can be set on a per-ring basis by	press-
       ing Ctlr-<number> before	drawing	the ring, where	numbers	3-9 correspond
       to  3  to  9-membered rings, while 0 to 2 select	10, 11 and 12-membered
       rings, respectively.

       Newly drawn rings can be	deleted	by pressing Ctrl and  mouse  button  3
       together.

   Drawing of curved lines:
       Curved  lines  for objects like arrows or orbital lobes can be drawn in
       spline curve mode by specifying four control points that	form a	bound-
       ing  polygon  (startpoint,  two points on either	side of	the peak, end-
       point). Of the regular bondtypes	available in the Style menu, the 'sin-
       gle  line',  'semiarrow',  arrow	 and  'dashed line' retain their usual
       function, while the 'wide line' type is used to denote a	 filled	 poly-
       gon.  The  control points are only visible in Move mode,	where they can
       be dragged around to change the form of a curve after it	is drawn.

   Setting bond	style
       In bond style mode, clicking on any bond	in  the	 diagram  changes  its
       representation  to  the type selected in	the pull-down menu next	to the
       Type button.

       The additional bond type	available in the pulldown menu,

	      curved arrow

       is only available for drawing. It is actually a shortcut	for one	of the
       curve drawing functions described above,	with the second	and third con-
       trol points automatically generated. As such, it	can not	 be  converted
       to or from any of the conventional bond types.

       (One  can, however, convert it to any of	the other curve	types, e.g. to
       change the type of arrowhead). The shape	of the arrow will usually need
       to  be adjusted by shifting the control point that appears alongside it
       in 'Move' mode.

   Inserting text
       Text written into the text box can be positioned	with  the  cursor  and
       may  appear left, middle	or right-aligned in the	drawing. Text size and
       color is	selectable from	a fixed	list of	choices.  There	are  two  spe-
       cial  characters	 to  be	used for sub- and superscripting the following
       character:

	       '^' to shift up	   (e.g. N^+)

	       '_' to shift down   (e.g. CH_3)

       The control character '|' is used to italicise the following character,
       as in |t-Bu.

       A  bold	fonttype,  typically  used for numbering compounds, can	be se-
       lected by preceding the character with a	'#'.

       The special character '@' switches to symbol mode, which	uses the stan-
       dard  X11  symbol  font.	 All alphabetic	keys produce the corresponding
       Greek characters	in this	mode, and several other	symbols	are  available
       if  their  standard Latin1 equivalents are already mapped onto the key-
       board:

	       yen -> infinity

	       hyphen -> uparrow

	       macron -> downarrow

       The symbols 'plusminus' and 'registered'	(trademark) are	already	in the
       standard	 font,	although  they	are not	normally available on the key-
       board.  Use the following commands (or add  the	declarations  to  your
       .xmodmaprc   )	to  make  them	available  via	<AltGr>+<Key>  (<Righ-
       tAlt>+<Key>):

	       xmodmap -e 'keysym r = r	R registered'  \
		       -e 'keysym o = o	O yen' \
		       -e 'keysym p = p	P plusminus' \
		       -e 'keysym u = u	U hyphen' \
		       -e 'keysym d = d	D macron'

       (this leads to AltGr-P =	plusminus, AltGr-R = registered	in normal mode
       and  AltGr-O = infinity,	AltGr-U	= uparrow, AltGr-D = downarrow in sym-
       bol font).

       For 'dots-and-crosses' diagrams,	the following mappings to  the	symbol
       font  might be useful: acute -> cross  (e.g. keysym x = x X acute) mid-
       dle dot -> filled dot (e.g. keysym d = d	D periodcentered)  (using  the
       degree sign for the open	dot).

       Circled	versions of the	plus and minus signs for denoting ionic	charge
       are available as	@+ and @- .

       When you	want to	use symbols as sub- or superscripts, place the sub- or
       superscripting character	before the '@' character, e.g. K_@a .

       In  text	 mode,	the right mouse	button deletes the label at the	cursor
       position.  Changing the size, font or color of a	label can be  done  by
       left-clicking on	it after choosing the desired combination of settings.
       When the	text entry box above the drawing area is empty,	only the  set-
       tings are updated without changing the contents of the label, otherwise
       the label text is replaced as well. If you want to copy the text	of  an
       existing	label to the text entry	box, click on it with the middle mouse
       button.

   Labeling shortcuts
       In all bond drawing modes, several keyboard shortcuts are available  to
       add  atom  symbols  without  having to leave drawing mode. The label is
       placed at the current drawing position (the endpoint of the  last  line
       drawn, or the spot last clicked on).

       The keys	'c','h','n','o','s','p'	and 'r'	insert the corresponding capi-
       tal letter, 'l' (lowercase L) inserts 'Cl', while '1', '2', '3'	insert
       CH,CH_2	and  CH_3, respectively. The asterisk key (*) inserts a	filled
       circle.

       Pressing	the space bar once allows you to enter arbitrary labels, which
       will be placed at the current position when you press the Return	key.

   Drawing electron pairs
       The  keys  of  the  numeric  keypad can be used to draw short 'electron
       pair' lines next	to an element symbol - if  one	imagines  the  element
       symbol  to be sitting on	the central '5'	key, each key draws the	appro-
       priate electron pair for	its position.  When  used  together  with  the
       Shift  key, two dots are	drawn instead of a line	- simply delete	one of
       the dots	again if you need an odd number	of electrons.

   Numbering atoms
       For quick numbering of the atoms	in a molecule, switch to  one  of  the
       text  modes, hold down the Control key and pick each atom in succession
       with the	left mouse button. Numbering starts at 1, and the sequence can
       be reset	at any time by clicking	the right mouse	button.	If you need to
       use your	own numbering scheme, clicking the middle button (while	 still
       holding	down  the  Control key)	makes it pick up whatever number is in
       the text	entry field.

   Centering
       If there	is not enough space for	your molecule you can put  it  in  the
       middle of the sheet with	the center button.

   Exporting to	foreign	formats:
       You  can	 export	 your molecules	as an X	bitmap,	a PNG or EMF image, an
       encapsulated postscript file, an	input file for	Brian  Smith'  xfig(1)
       program,	 an  MDL  ver.	2000 molfile for data exchange with commercial
       packages, an SVG	file for XHTML web pages, or in	the PicTeX format  for
       direct  inclusion  in  LaTeX documents.	The PicTeX, PNG, EMF and Post-
       script output functions rely on the fig2dev81) program from the	trans-
       fig(1) package and are only available when this program was detected on
       startup.	If the fig2sxd(1) program is installed,	an  additional	export
       option  is  available  for  OpenOffice  SXD  format.  Likewise,	if the
       (open)babel program is installed, an additional Export  menu  providing
       access to all filetypes supported by this tool becomes available.

       You  can	create the outputs in different	sizes according	to the current
       zoom scale. Postscript and PicTeX files can also	be  created  at	 arbi-
       trary scales selectable on the export file menu.

       An  option  in the configuration	menu can be set	to call	fig2dev	in in-
       ternational language mode, which	will  automatically  render  any  text
       written	in the alternate (Times) font using the	postscript font	appro-
       priate for the current locale  (currently  Croatian,  Cyrillic,	Czech,
       Hungarian,  Japanese,  Korean,  Polish).	 See the fig2dev documentation
       for details.

       To include the PicTeX-file in your LaTeX	document, you  will  need  the
       pictex macro package. Depending on the versions you use,	you might also
       have to load the	'color'	package	in the preamble	of  your  LaTeX	 file.
       If  you experience 'TeX capacity	exceeded' error	messages, increase the
       extra_mem_bot  parameter	  in   your   texmf.cnf	  file	 (usually   in
       /usr/share/texmf/web2c,	/usr/local/texmf  or  /etc/texmf).   Pictex is
       known for its unusual (by tex standards)	memory requirements,  and  the
       standard	settings do not	account	for this (although you may find	a com-
       ment a la 'change this if you  use  pictex'  in	the  texmf.cnf	file).
       Something  like	extra_mem_bot=400000 should not	hurt on	any moderately
       modern system.

   Printing drawings
       Since version 1.5, direct printing of diagrams to a  Postscript-capable
       printing	 device	 (or more typically a print queue running ghostscript)
       is possible. The	paper size, magnification, printer name	and the	 print
       command	to  use	(currently either lp(1), lpr(1)	or kprinter(1))	can be
       stored in the Configuration Dialog.

   Selecting all or parts of a drawing for transformations:
       Using the 'Mark'	button,	you can	easily select  parts  of  the  current
       drawing by enclosing them with a	'rubberband' rectangle.

       If you need to add atoms	outside	of the rectangular area	to your	selec-
       tion, simply draw another rubberband around them	while holding down the
       Ctrl key.

       The  selected parts will	appear highlighted in blue and are immediately
       available for

       moving	   simply drag the fragment to the desired position  with  the
		   mouse  while	 holding  down	the left mouse button. (If you
		   only	need to	move individual	atoms or bonds,	you can	simply
		   pick	 and  drag  them in 'Move' mode	without	having to mark
		   them	first).

       rotating	   horizontal movement of the mouse translates to smooth rota-
		   tion	 around	 the  pivot  point  selected when pressing the
		   mouse button

       flipping	   (mirroring) the fragment about  a  horizontal  or  vertical
		   mirror  plane  through  its	center:	 this  is performed by
		   clicking on the appropriate menu button

       copying	   clicking on the 'Copy' menu button creates an exact copy of
		   the	selected fragment slightly offset to the original. The
		   mark	is automatically transferred to	the new	copy.

       rescaling   horizontal mouse movement is	translated into	a  smooth  in-
		   crease or decrease of size of the marked fragment

       deleting	   to delete the marked	fragment, simply click the third (usu-
		   ally	the right) mouse button	after it is highlighted.

       framing	   choosing one	of the icons from the drop-down	list of	 frame
		   and	bracket	 styles	draws the corresponding	object,	e.g. a
		   pair	of round parentheses, around the highlighted fragment.

       optimizing  clicking on the 'bucket and broom' symbol invokes  a	 func-
		   tion	 that removes overlapping (duplicate) bonds and	labels
		   from	the drawing and	straightens lines that are almost hor-
		   izontal or vertical.

   Adding previously saved figures:
       To  add	another	molecule from a	previously saved chemtool drawing, se-
       lect it in the file selection window that comes up when you  press  the
       'Add'  button.	Single clicking	on any filename	in the list displays a
       small preview of	the molecule to	aid in	selection.   The  newly	 added
       molecule	is automatically made active so	that it	can be repositioned as
       desired.

       If you want to add it to	a predefined position on another molecule, you
       can  mark  that attachment site by left-clicking	on it instead of drag-
       ging the	marker rectangle. A small green	dot will appear	at what	is now
       the  reference  position	 for  the new part. If you save	molecules with
       such a marker set, it will in turn define their	attachment  site  when
       they are	added to another drawing.

   Adding one of the predefined	templates:
       Selecting  'Templates' from the 'Tools' menu opens a second window with
       a small collection of predefined	structures. Simply click on the	 image
       of  the desired molecule	to add it to your drawing. The Template	window
       can be kept open	throughout a chemtool session -	if it is hidden	by an-
       other  window, you can move it to the front by selecting	the 'Template'
       menu in chemtool	again.

       The data	in the template	system differ from  normal  chemtool  drawings
       only  by	 the  fact  that  they are stored within the program, and in a
       slightly	awkward	format (x and y	coordinates listed separately  in  the
       source  file templates.h).  These are meant to provide a	convenient ba-
       sis set available to all	users, but not	individually  extendable  (you
       can use the 'Add' function for your own structures). Please let us know
       if you want specific molecules added to the templates - their  name  or
       ideally	a regular chemtool drawing file	is all we need.	(send email to
       martin@ruby.chemie.uni-freiburg.de)

   Importing foreign file formats:
       Chemtool	provides functions for importing files in both the PDB	format
       used  by	the Protein Database (and by most molecular modeling packages)
       and the proprietary MDL molfile format used by ISISdraw and  understood
       by other	structure drawing packages and database	frontends.

       As  both	 are  3D  file formats,	while chemtool only handles 2D projec-
       tions, imported molecules are read into a temporary  storage  at	 first
       and displayed in	blue on	the canvas. This 3D representation can then be
       rotated using the mouse.	Only after pressing the	Return key on the key-
       board  is it converted into the final 2D	projection that	can be edited.
       While such a 3d import is in progress, all normal drawing  and  editing
       functions are disabled.

       With  MDL molfile import, the carbon atom labels	are automatically dis-
       carded. For PDB import, the amount of labeling can  be  chosen  in  the
       file  selection	dialog,	 which	offers retention of either all labels,
       only those of non-hydrogen atoms, or only the non-numeric part  of  the
       labels.

       If the program babel is installed - either the original version written
       by Pat Walters or the more recent OpenBabel effort -  chemtool will au-
       tomatically offer a menu	option for importing from any of the file for-
       mats this supports.

   Determining sum formula and molecular weight:
       The distribution	contains a helper program, cht(1),  by	Radek  Liboska
       (Prague)	 to  calculate sum formula and (exact) molecular weight	from a
       chemtool	drawing	file. It is also available  from  within  chemtool  to
       calculate  these	data for the current structure or a marked fragment of
       it. cht can be misled by	duplicate bonds	(  chemtool  does  not	remove
       overlapping  bonds, such	as they	might result from fusing ring systems,
       automatically) and by the 'aromatic ring' symbol, so you	 should	 avoid
       these  and  check  the  plausibility of the generated sum formula where
       possible.

   Drawing functions not available within Chemtool:
       For features not	currently supported by chemtool,  like	general	 line-
       drawing	functions,  getting Brian Smith's XFig drawing package xfig is
       highly recommended.  About the only thing it does not offer is  support
       for 'chemical' linetypes	and drawing angles - which is why chemtool was
       written as a sort of companion program. (There will probably be more of
       the most	sorely needed drawing options added to chemtool	over time, but
       duplicating the more general-purpose  features  of  xfig	 seems	rather
       pointless.)

LICENSE
       chemtool	and its	companion program cht are available under the terms of
       the GNU General Public License (see the file 'COPYING' in the package).
       This software comes with	ABSOLUTELY NO WARRANTY.

AUTHORS
       Thomas Volk
	      Original author and maintainer up	to 1.1.1.

       Dr. Martin Kroeker <martin@ruby.chemie.uni-freiburg.de>
	      Maintainer and primary author since 1.1.2.

       Radek Liboska, PhD <liboska@uochb.cas.cz>

       Michael Banck <mbanck@gmx.net>

       and many	others.

SEE ALSO
       babel(1), cht(1), fig2dev(1), fig2sxd(1), transfig(1), xfig(1)

       Homepage:
       http://ruby.chemie.uni-freiburg.de/~martin/chemtool/chemtool.html

1.6.13				  23 Dec 2011			   CHEMTOOL(1)

NAME | SYNOPSIS | DESCRIPTION | EXAMPLES | LICENSE | AUTHORS | SEE ALSO

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