aboutsummaryrefslogtreecommitdiff
path: root/science/checkmol
Commit message (Collapse)AuthorAgeFilesLines
* Remove # $FreeBSD$ from Makefiles.Mathieu Arnold2021-04-061-1/+0
|
* - lang/fpc revert way like linker is taken by fpc compilerJose Alonso Cardenas Marquez2021-01-141-1/+1
| | | | | | | | | | | | | | - lang/fpc add binutils to RUN_DEPENDS - editors/lazarus add binutils to RUN_DEPENDS - editors/lazarus add gmake to RUN_DEPENDS - editors/lazarus install fpc units like RUN_DEPENDS too - Bump PORTREVISiON of fpc/lazarus ports PR: 251712 Reported by: amdmi3 Notes: svn path=/head/; revision=561593
* - Bump PORTREVISION. fpc was updated to 3.2.0Jose Alonso Cardenas Marquez2020-11-251-2/+2
| | | | Notes: svn path=/head/; revision=556262
* - Remove compat < 11 dependencies from bootstrap and compiler. It could fix ↵Jose Alonso Cardenas Marquez2020-03-061-1/+1
| | | | | | | | | | | | | | problems when GENERIC kernel is not used. - Rebuild bootstrap (ppcx64 and ppc386) with new changes - Bump PORTREVISION PR: 239135 Reported by: fbsdbugs4 at sentry.org Notes: svn path=/head/; revision=527858
* - Change LDPATH to FPC_LDPATH into lang/fpc/Makefile. It can be changed fromJose Alonso Cardenas Marquez2019-12-312-6/+6
| | | | | | | | | | | | | | | | | /etc/make.conf - Add FPC_LDPATH to freepascal compiler. By default it is defined to %%LOCALBASE%%/bin/ld.bfd but it can be changed setting FPC_LDPATH environment variable - Remove compatX dependencies from bootstrap and compiler. It could fix problems when GENERIC kernel is not used [1] - Rebuild bootstrap (ppcx64 and ppc386) with new changes - Bump PORTREVISION PR: 239135 Submitted by: fbsdbugs4 __at__ sentry.org Notes: svn path=/head/; revision=521624
* Mark a few ports BROKEN (unfetchable)Antoine Brodin2019-11-061-0/+2
| | | | Notes: svn path=/head/; revision=516897
* - Rebuild bootstrap (ppcx64 and ppc386) with ld patchesJose Alonso Cardenas Marquez2019-09-031-3/+1
| | | | | | | | | | | | | - Fix build on 12-STABLE and CURRENT (amd64 and i386) - Bump PORTREVISION for all ports that depends of lang/fpc - Add USE_BINUTILS to fpc and lazarus based ports - Add binutils dependency to Uses/fpc.mk and Uses/lazarus.mk PR: 240293 239934 233413 214864 Exp-run by: antoine Notes: svn path=/head/; revision=510956
* - Add new fpc bootstrap (i386 and x86_64). It could need less COMPATXJose Alonso Cardenas Marquez2019-08-151-1/+1
| | | | | | | | | | | | | dependencies in kernel - Add patch file to solve some linking problem - Remove LD_UNSAFE. Now it can be defined via LDPATH (/usr/bin/ld.bfd by default). fpc is not working with lld. We will use binutils-ports when ld.bfd is moved from base if lld not working on future version of fpc - Bump PORTREVISION Notes: svn path=/head/; revision=509004
* - Add LLD_UNSAFEJose Alonso Cardenas Marquez2019-01-151-0/+2
| | | | | | | PR: 214864 Notes: svn path=/head/; revision=490347
* - Migrate Mk/bsd.fpc.mk to Mk/Uses/fpc.mkJose Alonso Cardenas Marquez2018-04-051-1/+1
| | | | | | | | | | | | | - Convert all fpc-based ports to USES=fpc PR: 227210 Reviewed by: portmgr Approved by: portmgr Exp-run by: antoine Differential Revision: https://reviews.freebsd.org/D14617 Notes: svn path=/head/; revision=466532
* - Bump PORTREVISION. lang/fpc was updated to 3.0.4Jose Alonso Cardenas Marquez2018-02-011-1/+1
| | | | Notes: svn path=/head/; revision=460573
* - Bump PORTREVISION. Freepascal was updatedJose Alonso Cardenas Marquez2017-02-261-2/+2
| | | | | | | - Take maintainership Notes: svn path=/head/; revision=434899
* Convert LICENSE= "GPLxx # or later" to "GPLxx+"Dmitry Marakasov2016-01-121-1/+1
| | | | | | | Approved by: portmgr blanket Notes: svn path=/head/; revision=405891
* Fix ports that confused the meaning of WRKDIR and WRKSRC.Mathieu Arnold2015-11-051-1/+1
| | | | | | | | | | | PR: 204056 Submitted by: mat Reviewed by: bapt Sponsored by: Absolight Differential Revision: https://reviews.freebsd.org/D2735 Notes: svn path=/head/; revision=400848
* - editors/lazarus update to 1.4.2Jose Alonso Cardenas Marquez2015-08-091-1/+1
| | | | | | | | | | | | | - Add USE_FPC_RUN to bsd.fpc.mk. It add fpc units like run dependencies. Otherwise fpc units only are added like build dependencies (less dependencies registered when they are installed with pkg). - Remove GTK1 obsolete dependencies - Bump all ports with dependencies of fpc-* units - Bump all ports with dependencies of lazarus ports - Clean up Notes: svn path=/head/; revision=393766
* Stagify.Vanilla I. Shu2014-06-101-3/+2
| | | | Notes: svn path=/head/; revision=357307
* - Bump PORTREVISION. Freepascal compiler was updated to 2.6.4Jose Alonso Cardenas Marquez2014-03-261-0/+1
| | | | Notes: svn path=/head/; revision=349223
* Add NO_STAGE all over the place in preparation for the staging support (cat: ↵Baptiste Daroussin2013-09-201-0/+1
| | | | | | | science) Notes: svn path=/head/; revision=327767
* - worked with upstream to roll versioned source distfileJason Helfman2013-06-012-5/+3
| | | | | | | | - no difference in previous distfile (ie. checksum) - remove unneeded dist_subdir directive Notes: svn path=/head/; revision=319554
* - update to 0.5Jason Helfman2013-05-182-3/+3
| | | | | | | Submitted by: pointhat (erwin@) Notes: svn path=/head/; revision=318449
* - update to 0.4eJason Helfman2013-04-072-5/+3
| | | | | | | | | | - unbreak as distfile is unversioned - future mismatches should be investigated as potential software updates Approved by: portmgr (erwin) Notes: svn path=/head/; revision=315750
* - Mark BROKEN checksum mismatchMartin Wilke2013-03-301-0/+2
| | | | | | | | Reported by: pointyhat Approved by: portmgr Notes: svn path=/head/; revision=315612
* - Update to 0.4dMartin Wilke2013-03-022-11/+17
| | | | | | | | PR: 176547 Submitted by: ports fury Notes: svn path=/head/; revision=313208
* - Reassign to the heap at maintainer's requestThomas Abthorpe2012-10-011-6/+2
| | | | Notes: svn path=/head/; revision=305130
* - Bump PORTREVISION (freepascal ports were updated)Jose Alonso Cardenas Marquez2012-04-191-1/+1
| | | | Notes: svn path=/head/; revision=295101
* - remove MD5Olli Hauer2011-07-031-1/+0
| | | | Notes: svn path=/head/; revision=276984
* - Bump PORTREVISION. lang/fpc has been updated to 2.4.4Jose Alonso Cardenas Marquez2011-06-231-1/+1
| | | | Notes: svn path=/head/; revision=276095
* - Welcome to fpc 2.4.2Jose Alonso Cardenas Marquez2010-11-151-1/+1
| | | | | | | - Bump PORTREVISIOON Notes: svn path=/head/; revision=264605
* - Bump PORTREVISION. lang/fpc was updated and now it supports amd64Jose Alonso Cardenas Marquez2010-08-161-0/+1
| | | | Notes: svn path=/head/; revision=259389
* Checkmol is a command-line utility program which reads molecularMartin Wilke2009-09-193-0/+61
structure files in different formats and analyzes the input molecule for the presence of various functional groups and structural elements. At present, approx. 200 different functional groups are recognized. This output can be easily placed into a database table, permitting the creation of chemical databases with a functional group search option. Checkmol also outputs a set of statistical values derived from a given molecule, which can also be used for quick retrieval from a database. These values include: the number of atoms, bonds, and rings, the number of differently hybridized carbon, oxgen, and nitrogen atoms, the number of C=O double bonds, the number of rings of different sizes, the number of rings containing nitrogen, oxygen, sulfur, the number of aromatic rings, the number of heterocyclic rings, etc. The combination of all of these values for a given molecule represents some kind of "fingerprint" which is useful for rapid pre-selection in a database structure/substructure search prior to a full atom-by-atom match. WWW: http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html PR: ports/138670 Feature safe:yes Submitted by: Fernan Aguero <fernan at iib.unsam.edu.ar> Notes: svn path=/head/; revision=241710
generated by cgit v1.2.3 (git 2.25.1) at 2024-06-03 17:47:19 +0000