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openbabel

We're on a mission to speak the many languages of chemical data
Collective - Host: opensource - https://opencollective.com/openbabel - Code: https://github.com/openbabel/openbabel

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r3062 | ghutchis | 2009-06-15 23:52:21 +0200 (Mon, 15 Jun 2009) | 2 lines

Use dl...

github.com/openbabel/openbabel - 7a5ef1b50f1e678072f1e70eb8f2dc4000b7c6e6 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 4c95b25762b3a0db7491078625fe3e9deb4341a2 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 38019802cd97656dcc98fd79511bc7a5dd2f8012 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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r3058 | ghutchis | 2009-06-15 04:46:12 +0200 (Mon, 15 Jun 2009) | 2 lines

Add In...

github.com/openbabel/openbabel - 84bb3207d6e3f0a2a2f6489960298ed6187f87ed authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - e8ffcf3670ef115d1df4b3ed4fd8059511c30ab6 authored over 15 years ago by Tim Vandermeersch <[email protected]>

github.com/openbabel/openbabel - 38df404a191a679508c894c0533d343c7b449411 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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r3048 | ghutchis | 2009-06-07 16:39:41 +0200 (Sun, 07 Jun 2009) | 3 lines

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github.com/openbabel/openbabel - 680824b7881e0facde01837f5efb29278fe195fb authored over 15 years ago by Tim Vandermeersch <[email protected]>
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r3037 | ghutchis | 2009-06-01 21:06:19 +0200 (Mon, 01 Jun 2009) | 2 lines

Update...

github.com/openbabel/openbabel - d50022bb5d795f370f8209665e6e3571cf10d3a5 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - cbf7c4cd5b30a7cb369f81016ec7f36c389d20b8 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - a38651ee079049ef2385a6c73a3908d78ace9a6d authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - f847a56394ed8b316094f2fc0732090be4d1d3d6 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - fc84874306db4d29214905352c9e0f07cdc4ad69 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - a79794e0856285b5265b3f380e9300cc0a81a12d authored over 15 years ago by Tim Vandermeersch <[email protected]>
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r2993 | ghutchis | 2009-04-23 22:50:54 +0200 (Thu, 23 Apr 2009) | 2 lines

Minor ...

github.com/openbabel/openbabel - 0aa42e54f8b253fdde81cd9053f4594917f8a2e8 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - e5b65f8ded05136a2688aa6689eac5ee61417ab7 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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r2989 | ghutchis | 2009-04-22 14:36:12 +0200 (Wed, 22 Apr 2009) | 5 lines

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github.com/openbabel/openbabel - 3ab68e205f910acbe7eb2ec25e5073e90fe12023 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 60535020ea3944a49d1a2858ca5353f4889181ea authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 541d0cb1bdeb502f82cfd33b60f732b72f97c610 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 59525bbb8084d6458769fd51033078315c9a4fd3 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 1752fd3c09da859ba91cfed94c0ff3d5eb56f066 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 7488bee7f4c6475a63b57af8a02a666c7c345beb authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - d667c3ed166f5ff47feed26b833d073070a353a0 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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r2980 | ghutchis | 2009-04-21 21:41:34 +0200 (Tue, 21 Apr 2009) | 3 lines

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github.com/openbabel/openbabel - 75687e103a73dc15d540a975924d3ae8221ff58a authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 2cec69abaeec1253876b107efa4855f86376fc5d authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 5764e9698915db301537eaea3854003355a6a68e authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - e51cdd5f0d18e35799076252d2da1881252e7c0f authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - df2097035150443705e2d4d3008c6e3c8fdfc9a3 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - a2d8c5ccb7366e53486071825c80344e667c4074 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 15facb9af5b3e6648c8cbc2beabf94a7d84e6f08 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 981b200521f11a970727be4d6f5768d1e04c07b5 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 66dd524c79dc25ffdb696e6198cb79743dae83b1 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 04f3c4f3c63d9c8573e92e69dda6dca71c0aea4d authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 06dafd695e38be7df356812119a27030bb8977bc authored over 15 years ago by Tim Vandermeersch <[email protected]>
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r2959 | ghutchis | 2009-04-07 23:10:46 +0200 (Tue, 07 Apr 2009) | 3 lines

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github.com/openbabel/openbabel - 0ad8955eda69f29d78d2d1adf639e78ab719aaef authored over 15 years ago by Tim Vandermeersch <[email protected]>
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r2958 | ghutchis | 2009-04-07 23:10:34 +0200 (Tue, 07 Apr 2009) | 4 lines

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github.com/openbabel/openbabel - be04019f41822d6d59e9d5b8a95ccf891f3505d0 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - c1bf739e55bd085d5c8a12e634875c198420491a authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 36efd5f1ecb75ffc452a7709fe347bc42c2afc04 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - a21a617bbe1099e7284b5afe69a7c6c46ab884f2 authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - cedcf5e917e3a8fed4bedc34bb25a5c93ed58d44 authored over 15 years ago by Tim Vandermeersch <[email protected]>
svnmerge.py: block commit 2953 (smiles stereochemistry, will merge with stereo branch later)

github.com/openbabel/openbabel - 465d1b9944f101d7ed71eb638139a89226ccfebc authored over 15 years ago by Tim Vandermeersch <[email protected]>
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github.com/openbabel/openbabel - 951c1c65ed864f72143ada5e6076b5246e6cd78d authored over 15 years ago by Tim Vandermeersch <[email protected]>
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r2699 | ghutchis | 2008-07-07 13:03:22 -0400 (Mon, 07 Jul 2008) | 2 lines

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github.com/openbabel/openbabel - 2bbfba03922a6d15b81717ff9b5d3a47a60ec5ce authored over 15 years ago by Geoffrey Hutchison <[email protected]>
Update svn "ignore" lines.

github.com/openbabel/openbabel - 24bc4891ab3df4f51d1f75212c7fd5b7c6444d30 authored over 15 years ago by Geoffrey Hutchison <[email protected]>
Initialized merge tracking via "svnmerge" with revisions "1-2697" from

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github.com/openbabel/openbabel - 4446e537f14edbc69c50681ea72cfd04e866d790 authored over 15 years ago by Geoffrey Hutchison <[email protected]>
Correct compile errors

github.com/openbabel/openbabel - a1fd41ec72dabeaae5eec017785c08490b277cb6 authored over 15 years ago by Chris Morley <[email protected]>
Make parsing of SMILES files stricter, following discussion on mailing list.

github.com/openbabel/openbabel - aa5992d6ebddc6537597852aa9d58bc5334da5ed authored over 15 years ago by Chris Morley <[email protected]>
Use obErrorLog to report error and warnings

github.com/openbabel/openbabel - d24deabea14570711b1d457f98f9990f9c5560c8 authored over 15 years ago by Vincent Favre-Nicolin <[email protected]>
Don't write a warning for blank lines

github.com/openbabel/openbabel - d74428b2e28a19bf71126f700a4e69b6651de11d authored over 15 years ago by Vincent Favre-Nicolin <[email protected]>
Remove some metallic elements from IMPVAL to prevent them getting implicit H

github.com/openbabel/openbabel - bf50d69444cb9f661f90f781f748620da0cef699 authored over 15 years ago by Chris Morley <[email protected]>
Explicitly cast to signed int for comparison.

github.com/openbabel/openbabel - 50701df2dcbef06b1939322a762e4aeef2cdf1a4 authored over 15 years ago by Marcus D. Hanwell <[email protected]>
Forward port fix from 2.2.x branch.

github.com/openbabel/openbabel - 69270028720f67201c7ea5d4396f6542b1c31d24 authored over 15 years ago by Geoffrey Hutchison <[email protected]>
Added Matt Sprague

github.com/openbabel/openbabel - 8c5011d98849fb378f1e7500fa3650731175f8ec authored over 15 years ago by Geoffrey Hutchison <[email protected]>
Modifications to build system to allow including in a super project.

github.com/openbabel/openbabel - 298f963aa669541d459afa8dba94d885bce4b869 authored over 15 years ago by Marcus D. Hanwell <[email protected]>
Reduced the required CMakeversion to 2.4.8 as per mailing list discussion.

github.com/openbabel/openbabel - 7ccc7ff5121bc7e033d2608caa909d9dd0f92747 authored over 15 years ago by Marcus D. Hanwell <[email protected]>
Make building the Python bindings optional, default to off. Consistent with previous behaviour.

github.com/openbabel/openbabel - 2c2165a97dca5115764714902266e028665f2d8d authored over 15 years ago by Marcus D. Hanwell <[email protected]>
Missed one hardcoded install location.

github.com/openbabel/openbabel - d92fcf8b14779db92e4f210a06c8897951a6bf34 authored over 15 years ago by Marcus D. Hanwell <[email protected]>
Added code to handle isotopic atoms to fix 2777494.

github.com/openbabel/openbabel - d6dabfa95c0b2f4b3643dbfc12d9843c33909594 authored over 15 years ago by Chris Morley <[email protected]>
Corrected bug where the inchi binary was not installed to the correct location. Bug 2729432.

github.com/openbabel/openbabel - ef6269270f771e978d75de2d75df1d245bfa1272 authored over 15 years ago by Marcus D. Hanwell <[email protected]>
Clear() function for OBReaction

github.com/openbabel/openbabel - 0f358ba16a292af6f24803a532cd609aa6d122a6 authored over 15 years ago by Chris Morley <[email protected]>
Patch from Pierre-Louis for SWIG bindings.

github.com/openbabel/openbabel - 70c6d2407f606e33bfc780e82da39ecfc58f3369 authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
Fix for InChI library -- forgot to commit.

github.com/openbabel/openbabel - 4b6ebb3e503c255a1155e715fdaaa659c8f4bbcf authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
Fix some minor merge issues.

github.com/openbabel/openbabel - d9e55cabfadb4f8d32624b28beec656d6bc36348 authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
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r2782 | ghutchis | 2008-12-12 09:52:05 -0500 (Fri, 12 Dec 2008) | 2 lines

Ignore...

github.com/openbabel/openbabel - 4da9a49691e8c2a06afd972848ff0be4a9d6beab authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
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r2782 | ghutchis | 2008-12-12 09:52:05 -0500 (Fri, 12 Dec 2008) | 2 lines

Ignore...

github.com/openbabel/openbabel - 0b1aad7591e01bb6c0aa27b72c59ab23330a1628 authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
* include/inchi102, src/fomats/inchi102: Fix compile/link for

Linux/Mac of InChI 1.02. Make sure in the future to import the
InChI DLL code. (I...

github.com/openbabel/openbabel - ff22b4001b6b288b717881db859492861df06c4b authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
Initial pass at improving install locations, added some RPATH handling for Linux.

github.com/openbabel/openbabel - 0fd1bcbbb7caf08fb07fb4ccb32e3b53679cf4d9 authored almost 16 years ago by Marcus D. Hanwell <[email protected]>
Some updates to the build system, make modules check for symbol resolution at link time too.

github.com/openbabel/openbabel - 94dbd91b5e2ce46eb73e8da822861e4515e59332 authored almost 16 years ago by Marcus D. Hanwell <[email protected]>
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github.com/openbabel/openbabel - 2b849f4282f6febaad6bccc95e6bdb331c9d3bcd authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
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r2731 | baoilleach | 2008-09-26 06:24:59 -0400 (Fri, 26 Sep 2008) | 7 lines

2008...

github.com/openbabel/openbabel - c6ae29846fd4cdfcb5555141d10de36b3fa18c6e authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
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github.com/openbabel/openbabel - ead6cda7239ae4ea832b9ff7ece5fd8d2972ef57 authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
Some updates to get InChI 1.02 working on UNIX. Still some linker errors.

github.com/openbabel/openbabel - 733e3d928c1a1554456982520a830228ebf7f482 authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
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github.com/openbabel/openbabel - 71a81ec037578eb4f7bcdefcc54da7182c076438 authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
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r2699 | ghutchis | 2008-07-07 13:03:22 -0400 (Mon, 07 Jul 2008) | 2 lines

Fix fr...

github.com/openbabel/openbabel - 3999b9d8860a153fe40326a89523bb01a78564a6 authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
Initialized merge tracking via "svnmerge" with revisions "1-2697" from

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github.com/openbabel/openbabel - cf53350bb59a805360c9af08e5e522265b0e2fb3 authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
Merge of svn commits r2707, 2711, 2713, 2717 from 2.2 release branch.

github.com/openbabel/openbabel - fdcd45b468fae875bf1ef3c787a11a7407d8209e authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
Standard InChI (1.02final). Revised inchiformat. OK with precompiled DLL on Windows but the building of inchi files needs to be sorted out for linux.

github.com/openbabel/openbabel - da7190c99eeb215b9bcf96e223af7f47ca47c247 authored almost 16 years ago by Chris Morley <[email protected]>
* include/iconv.h, src/formats/xml/iconv.h, src/strncasecmp.c: Fixed

FSF address.

github.com/openbabel/openbabel - 09285449dff19434c581476b8f94892d8f1cdbca authored almost 16 years ago by Daniel Leidert <[email protected]>
* doc/babel.1, doc/obchiral.1, doc/obconformer.1, doc/obenergy.1,

doc/obfit.1, doc/obgen.1, doc/obgrep.1, doc/obminimize.1,
doc/obprobe.1, doc/obprop.1, doc/obrota...

github.com/openbabel/openbabel - 1deca607f16dc5a17ca5c4db9c9bd726725a5dd3 authored almost 16 years ago by Daniel Leidert <[email protected]>
* src/formats/smilesformat.cpp: Correct use of sprintf().

http://lists.debian.org/debian-devel/2008/12/msg01079.html

github.com/openbabel/openbabel - 2d0741fd88288e34d68182ff1512cbb5d83dd4d5 authored almost 16 years ago by Daniel Leidert <[email protected]>
Correct use of sprintf() depending on undefined behavior.

http://lists.debian.org/debian-devel/2008/12/msg01079.html

github.com/openbabel/openbabel - 26fa430a7264a0675cdc6b555eef72a7f1d73f4d authored almost 16 years ago by Daniel Leidert <[email protected]>
Added chemical/x-genbank format reader, including gen, ddbj, embl formats TrackerID 2621911

github.com/openbabel/openbabel - f5621f4cadaddfabe3ccbadd7829673dff6f2da4 authored almost 16 years ago by Kevin Shepherd <[email protected]>
Added fasta ReadMolecule including helix generation and complete IUPAC codes TrackerID 2621876

github.com/openbabel/openbabel - f07b8b00c65f40d0aeb4137ffbb7b8a61974ef0c authored almost 16 years ago by Kevin Shepherd <[email protected]>
Added Equality Operator

github.com/openbabel/openbabel - 8bdb11ebe50522940ab0a89fccb9164d91507c43 authored almost 16 years ago by Kevin Shepherd <[email protected]>
Minor compiler warning suggested fixes

github.com/openbabel/openbabel - 2607342cacd245e7a5da3dc0e3e7576e16cb5f4b authored almost 16 years ago by Kevin Shepherd <[email protected]>
Minor additions to format information

github.com/openbabel/openbabel - 3ee2771090b07fe70d15de180b23a13f5f631954 authored almost 16 years ago by Kevin Shepherd <[email protected]>
Add swig python bindings to cmake build

github.com/openbabel/openbabel - 4e6b0844da4fbe23a6e1b9167db855e3ad428dcc authored almost 16 years ago by Tim Vandermeersch <[email protected]>
Fix ring bonds not being re-perceived after DeleteBond

github.com/openbabel/openbabel - 6f656ecc29464560afaf13457011ff3508dfdb4a authored almost 16 years ago by Chris Morley <[email protected]>
Remove extra qualifier from WriteScalarProperty in CMLFormat

github.com/openbabel/openbabel - daea8fe7743c1af39fd767ec7b88a2c31c3ef31b authored almost 16 years ago by Tim Vandermeersch <[email protected]>
Minor mods to reaction formats, mainly to output in cmlformat, cmlreactformat

github.com/openbabel/openbabel - d3034b66d53feb38ce23eb96367648533285d38e authored almost 16 years ago by Chris Morley <[email protected]>
* include/openbabel/format.h (OpenBabel): Fix PR#2070342. Make

sure format modules properly inherit GetMIMEType(). Breaks library
ABI, which is ...

github.com/openbabel/openbabel - ea40b83dd645de8b50408ef1c2d2c7ca6285fb23 authored almost 16 years ago by Geoffrey Hutchison <[email protected]>
* include/openbabel/reaction.h: Replace typedef with #define (works with gcc)

github.com/openbabel/openbabel - 5360b8d72b90f5842b4acf4d547a2a0ae6624264 authored almost 16 years ago by Tim Vandermeersch <[email protected]>
Make bit numbers correspond to labels in MACCS fingerprint.

github.com/openbabel/openbabel - 58a10d55b222516665709ae9ade58ce1a617ac5a authored almost 16 years ago by Chris Morley <[email protected]>
Added comments for the changes I made on 11/24/2008 (forgot to checkin the

ChangeLog file at that time).

github.com/openbabel/openbabel - 98d30a85cb695fff8e9c73b6277161e09572d63e authored about 16 years ago by Craig James <[email protected]>
Added git authors configuration (e.g., to align SourceForge svn with e-mail.)

github.com/openbabel/openbabel - 1e16d9bba4464e0fe30d131ccaff9fc2cdd201ce authored about 16 years ago by Geoffrey Hutchison <[email protected]>
Remove one last autoconf holdover.

github.com/openbabel/openbabel - 3022bf8d4b21943e2e14c8200388a390ddfdc43d authored about 16 years ago by Geoffrey Hutchison <[email protected]>