Commit message (Collapse) | Author | Age | Files | Lines | |
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* | Stagify. | vanilla | 2014-06-10 | 1 | -3/+2 |
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* | - Bump PORTREVISION. Freepascal compiler was updated to 2.6.4 | acm | 2014-03-26 | 1 | -0/+1 |
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* | Add NO_STAGE all over the place in preparation for the staging support (cat: ↵ | bapt | 2013-09-21 | 1 | -0/+1 |
| | | | | science) | ||||
* | - worked with upstream to roll versioned source distfile | jgh | 2013-06-01 | 2 | -5/+3 |
| | | | | | - no difference in previous distfile (ie. checksum) - remove unneeded dist_subdir directive | ||||
* | - update to 0.5 | jgh | 2013-05-19 | 2 | -3/+3 |
| | | | | Submitted by: pointhat (erwin@) | ||||
* | - update to 0.4e | jgh | 2013-04-07 | 2 | -5/+3 |
| | | | | | | | - unbreak as distfile is unversioned - future mismatches should be investigated as potential software updates Approved by: portmgr (erwin) | ||||
* | - Mark BROKEN checksum mismatch | miwi | 2013-03-30 | 1 | -0/+2 |
| | | | | | Reported by: pointyhat Approved by: portmgr | ||||
* | - Update to 0.4d | miwi | 2013-03-02 | 2 | -11/+17 |
| | | | | | PR: 176547 Submitted by: ports fury | ||||
* | - Reassign to the heap at maintainer's request | tabthorpe | 2012-10-01 | 1 | -6/+2 |
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* | - Bump PORTREVISION (freepascal ports were updated) | acm | 2012-04-19 | 1 | -1/+1 |
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* | - remove MD5 | ohauer | 2011-07-03 | 1 | -1/+0 |
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* | - Bump PORTREVISION. lang/fpc has been updated to 2.4.4 | acm | 2011-06-23 | 1 | -1/+1 |
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* | - Welcome to fpc 2.4.2 | acm | 2010-11-16 | 1 | -1/+1 |
| | | | | - Bump PORTREVISIOON | ||||
* | - Bump PORTREVISION. lang/fpc was updated and now it supports amd64 | acm | 2010-08-17 | 1 | -0/+1 |
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* | Checkmol is a command-line utility program which reads molecular | miwi | 2009-09-19 | 3 | -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> |