Re: [task #6438] To relax the BMRB. -- March 24, 2011 - 14:57

Hi,

Thank you. Seven more v2.1 files are cleared for release and should be 
available tomorrow (5154, 5548, 5808, 5841, 5991, 6243, 6470). Our v2.1 
to v3.1 converter is not able to create v3.1 files for these entries, 
but this is being worked on. More will be coming.

Cheers,
Eldon

On 3/24/11 5:43 AM, Edward d Auvergne wrote:
> Follow-up Comment #10, task #6438 (project relax):
>
> This set of diffs for the v2.1 and v3.1 files now includes the relaxation
> data BMRB entries (with no model-free data).  The following entries have been
> blacklisted, as relax cannot use them:
>
> # The blacklist.
> blacklist = []                              # Init.
> blacklist = blacklist + ['bmr16933.str']     # Rubbish relxn2.2 data!
> blacklist = blacklist + ['bmr4697.str']     # Unknown spectrometer
> frequency.
> blacklist = blacklist + ['bmr5520.str', 'bmr5521.str']     # Entity problem
> with 2 molecules.
> blacklist = blacklist + ['bmr5715.str', 'bmr6758.str', 'bmr16639.str']     #
> Sequence corruption.
> blacklist = blacklist + ['bmr6332.str', 'bmr7205.str']     # Totally mangled
> sequence!
>
> Most of these require work on the BMRB side.  The model-free entries read
> into relax include:
>
> 4096, 4245, 4267, 4364, 4365, 4366, 4390, 4689, 4970, 5153, 5154, 5330, 5331,
> 5548, 5549, 5550, 5808, 5841, 5991, 6243, 6466, 6470, 6474, 6577, 6838, 7126,
> 7139, 7219, 15097, 15144, 15183, 15184, 15185, 15186, 15187, 15188, 15191,
> 15230, 15445, 15451, 15536, 15562, 15910, 16392, 16925, 16931, 17010, 17012,
> 17013, 17041, 17046, 17047, 17069
>
> The purely relaxation data entries read into relax are:
>
> 4376, 4671, 4762, 4763, 4764, 4801, 4870, 5076, 5079, 5080, 5131, 5272, 5505,
> 5518, 5519, 5569, 5687, 5707, 5720, 5746, 5762, 5801, 5818, 5839, 5858, 5995,
> 5996, 6060, 6092, 6182, 6494, 6495, 6579, 6880, 6881, 6899, 7021, 7035, 7036,
> 7056, 7088, 7112, 7190, 7208, 7288, 7414, 7415, 7432, 15014, 15064, 15065,
> 15066, 15067, 15252, 15254, 15255, 15364, 15408, 15437, 15441, 15481, 15486,
> 15521, 15541, 15578, 15650, 15655, 15703, 15708, 15728, 15766, 15793, 15795,
> 15830, 15831, 15832, 15852, 15923, 15975, 15989, 16033, 16034, 16069, 16234,
> 16342, 16360, 16426, 16480, 16482, 16483, 16485, 16523, 16657, 16659, 16845,
> 16904, 16907, 17018, 17080, 17263, 17266, 17308
>
> The first attached file is the v2.1 diff, the second is the v3.1 diff:
>
> (file #12700, file #12701)
>      _______________________________________________________
>
> Additional Item Attachment:
>
> File name: diff                           Size:192 KB
> File name: diff                           Size:356 KB
>
>
>      _______________________________________________________
>
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>
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