Re: [ccp4bb] .cif file generator for compound stereochemical restraints
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 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? > > > > Some of the above terms are ambiguous, so let me just say that AceDrg and > Coot are have been and will > continue to be (at least for the next year) released under liberal > licenses and don't require a fee for use > by anyone. I don't think that there is a reciprocal space refinement > program for which one could say the same. > > Paul. > To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
Re: [ccp4bb] .cif file generator for compound stereochemical restraints
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 in the near future? Some of the above terms are ambiguous, so let me just say that AceDrg and Coot are have been and will continue to be (at least for the next year) released under liberal licenses and don't require a fee for use by anyone. I don't think that there is a reciprocal space refinement program for which one could say the same. Paul. To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
Re: [ccp4bb] .cif file generator for compound stereochemical restraints
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, Jacob On Sun, Mar 22, 2020 at 10:54 PM Paul Emsley wrote: > > > 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, > > I recommend that you pick up 0.9-pre (at the moment) if you are going to > do that. This will be folded into > CCP4 soon (I believe). > > > and then reciprocal refinement elsewhere (assuming I won't have access > to Phenix). > > Refmac? > > Paul. > > To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
Re: [ccp4bb] .cif file generator for compound stereochemical restraints
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, I recommend that you pick up 0.9-pre (at the moment) if you are going to do that. This will be folded into CCP4 soon (I believe). and then reciprocal refinement elsewhere (assuming I won't have access to Phenix). Refmac? Paul. To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB=1
