Re: [ccp4bb] PDBe Unveils New Streamlined FTP Structure and Enhanced Ligand Data Files

2024-02-01 Thread Frank von Delft
That's great news! On 01/02/2024 10:34, Deborah Harrus wrote: Dear Frank, We are indeed harvesting restraints used in refinement, but not distributing them yet. This should come later this year or early 2025, and can be made retrospectively. Kind regards, Deborah On 31/01/2024 14:15,

Re: [ccp4bb] PDBe Unveils New Streamlined FTP Structure and Enhanced Ligand Data Files

2024-02-01 Thread Deborah Harrus
Dear Frank, We are indeed harvesting restraints used in refinement, but not distributing them yet. This should come later this year or early 2025, and can be made retrospectively. Kind regards, Deborah On 31/01/2024 14:15, Frank von Delft wrote: Hi Deborah - sounds great, well done! Are

Re: [ccp4bb] PDBe Unveils New Streamlined FTP Structure and Enhanced Ligand Data Files

2024-01-31 Thread Frank von Delft
Hi Deborah - sounds great, well done! Are you yet harvesting and serving up the restraints used in refinement?  If not, that remains a huge gap, in my view.  (The chemists tend not to be aware that's even a thing, I keep discovering.) Frank On 31/01/2024 13:57, Deborah Harrus wrote: