Re: [ccp4bb] .cif file generator for compound stereochemical restraints

2020-03-22 Thread Jacob Wong
Thanks Paul for addressing my inquiry late hours. Kudos to your huge contributions to the vast crystallography community. All my best wishes, Jacob On Sun, Mar 22, 2020 at 11:15 PM Paul Emsley wrote: > On 23/03/2020 03:05, Jacob Wong wrote: > > I love the ccp4 suite. I'm interested in knowing

Re: [ccp4bb] .cif file generator for compound stereochemical restraints

2020-03-22 Thread Paul Emsley
On 23/03/2020 03:05, Jacob Wong wrote: I love the ccp4 suite. I'm interested in knowing if there is any other solution out there that may be more economical in licensing, especially if I only go as far as coot as a "commercial user". Are you suggesting that coot may not be a freeware anymore

Re: [ccp4bb] .cif file generator for compound stereochemical restraints

2020-03-22 Thread Jacob Wong
Thanks Paul - I love the ccp4 suite. I'm interested in knowing if there is any other solution out there that may be more economical in licensing, especially if I only go as far as coot as a "commercial user". Are you suggesting that coot may not be a freeware anymore in the near future? Yours,

Re: [ccp4bb] .cif file generator for compound stereochemical restraints

2020-03-22 Thread Paul Emsley
Just would love to know what else is out there in addition to ELBOW in Phenix? Acedrg is the modern dictionary generator distributed by CCP4. My utility is to generate the .pdb and .cif files from a SMILES string that would allow me to do compound fitting and real-space refinement in coot,