From ecaa99510c022b4a6841e82519d6a10b9b6ef4d1 Mon Sep 17 00:00:00 2001 From: Maxx Tessmer Date: Wed, 22 May 2024 12:49:27 -0700 Subject: [PATCH 1/2] Remove workshop notice from README. Add reference to workshop git repo --- README.md | 21 ++------------------- 1 file changed, 2 insertions(+), 19 deletions(-) diff --git a/README.md b/README.md index 7a894dc6..adbb7bee 100644 --- a/README.md +++ b/README.md @@ -1,22 +1,4 @@ -> [!NOTE] -> # Announcement: -> -> We are pleased to announce a free online workshop about chiLife. -> -> This workshop is held online on Wednesday, May 22, 2024 at 6:00am Pacific Time. The workshop will last about 3 hours. -> -> To participate, please register using the online registration form at https://forms.gle/r6VHt1LWKhrsK7Ww7. -> -> All registered participants will receive an email with information on how to access the online workshop and materials a few days prior to the workshop. There is no need to install chiLife or Python ahead of time. -> -> Please share this announcement with anyone potentially interested in participating. -> -> We look forward to seeing many of you! -> -> Best regards, -> Maxx Tessmer and Stefan Stoll -> # chiLife chiLife (or χLife) is a python package for modeling non-canonical amino acid side chain ensembles, primarily site @@ -226,7 +208,8 @@ arguments. For each set of dihedral angles, chiLife create a rotamer and store t name. Alternatively using a multi-state PDB file can add some additional information, such as isomeric heterogeneity of the rotamer library, which will be maintained by chiLife. -For more information on how to use chiLife see [examples](https://stolllab.github.io/chiLife/examples.html) +For more information on how to use chiLife see [examples](https://stolllab.github.io/chiLife/examples.html) and the +[workshop](http://github.com/mtessmer/chilife_workshop) git repo. ## References From e96fb965cabc5cd3e5d7f57817dcdf7937364b41 Mon Sep 17 00:00:00 2001 From: Maxx Tessmer Date: Wed, 22 May 2024 13:27:05 -0700 Subject: [PATCH 2/2] Update fetch test data to match PDB updates --- tests/test_data/m1anf.pdb | 1 + 1 file changed, 1 insertion(+) diff --git a/tests/test_data/m1anf.pdb b/tests/test_data/m1anf.pdb index a54388cc..b3eb2370 100755 --- a/tests/test_data/m1anf.pdb +++ b/tests/test_data/m1anf.pdb @@ -13,6 +13,7 @@ SOURCE 6 GENE: MALE KEYWDS PERIPLASMIC BINDING PROTEIN, SUGAR TRANSPORT EXPDTA X-RAY DIFFRACTION AUTHOR J.C.SPURLINO,F.A.QUIOCHO +REVDAT 6 22-MAY-24 1ANF 1 REMARK REVDAT 5 02-AUG-23 1ANF 1 HETSYN REVDAT 4 29-JUL-20 1ANF 1 COMPND REMARK HETNAM LINK REVDAT 4 2 1 SITE ATOM