Yeah, that's easy. New feature releases happen twice a year: once in
March/April and once in September/October.
-greg
On Tue, Jul 17, 2018 at 9:38 AM Kaminski Jakub (PSI) <jakub.kamin...@psi.ch>
wrote:
> Hi Greg,
>
> thanks for the quick reply.
> Do you have a timeline when we can expect next release of RDKit?
>
> Thanks,
> Kuba
>
>
> On 16 Jul 2018, at 18:34, Greg Landrum <greg.land...@gmail.com> wrote:
>
> Hi Kuba,
>
> that's correct, the RDKit does not currently support COLLECTION blocks.
> In this particular case, the COLLECTION block in question is connected to
> extended stereochemistry. I hope that we'll have (at least some) support
> for the in the RDKit in the next release.
>
> Best,
> -greg
>
> On Mon, Jul 16, 2018 at 5:12 PM Kaminski Jakub (PSI) <
> jakub.kamin...@psi.ch> wrote:
>
>> Dear Community,
>>
>> I have SDF file with following block (pasting relevant fragment below):
>>
>> 0 0 0 0 0 0 0 V3000
>> M V30 BEGIN CTAB
>> M V30 COUNTS 8 6 0 0 0
>> M V30 BEGIN ATOM
>> M V30 1 Cl 0.0 0.0 0.0 0
>> M V30 2 Cl 0.0 1.5025 0.0 0
>> M V30 3 N -4.758 -0.5008 0.0 0
>> M V30 4 C -3.5998 0.1565 0.0 0
>> M V30 5 C -5.9162 0.1565 0.0 0
>> M V30 6 C -3.5998 1.5025 0.0 0 CFG=2
>> M V30 7 C -5.9162 1.5025 0.0 0
>> M V30 8 N -2.6607 2.4416 0.0 0
>> M V30 END ATOM
>> M V30 BEGIN BOND
>> M V30 1 1 3 4
>> M V30 2 1 3 5
>> M V30 3 1 4 6
>> M V30 4 1 5 7
>> M V30 5 1 6 8 CFG=3
>> M V30 6 1 6 7
>> M V30 END BOND
>> M V30 BEGIN COLLECTION
>> M V30 MDLV30/STERAC1 ATOMS=(1 6)
>> M V30 END COLLECTION
>> M V30 END CTAB
>> M END
>>
>>
>> I can read this information with RDKit using Chem.SDMolSupplier.
>>
>> When I write the same information to new file with SDWriter I have
>> following message:
>>
>> "skipping block at line 97: BEGIN COLLECTION"
>>
>>
>> and the block "M V30 BEGIN COLLECTION … M V30 END COLLECTION" is
>> missing in the new file.
>>
>> Why is that? Is COLLECTION block not recognised/implemented in RDKit?
>>
>> I am using RDKit Version: 2017.09.3 on MacOS Sierra
>>
>> Thanks,
>> Kuba
>>
>>
>>
>>
>>
>>
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