The ligand queue feature is used in puzzle 2360 for the first time.
The ligand queue borrows its interface from a manual remix. Instead of displaying new positions for a few selected segments, the interface lets you browse a list of molecules. Each molecule is different than the others. The right and left arrow buttons let you navigate through the list.
As in the remix interface, you click "+" and then "+" again to save a molecule for further work. Any molecules you save this way end up in a quicksave slot. Up to eight quicksave slots are available.
Alternately, just closing the ligand queue lets you do further work on the current molecule, skipping the complexity of dealing with the quicksaves.
The ligand queue also has some unique features. Instead of just having a numbered entry like the remix interface, each ligand queue entry also has a "ligand id" using the SMILES format for molecule identification.
Here's what this looks like:
The SMILES string is "N#Cc1ccc(N2CC3CC4CC3C2C4O)c(F)c1". Unfortunately, there's no way to copy and paste that value. Instead, you have to transcribe it by hand. As I have learned the hard way, you have to be careful about mistaking the letter O (for oxygen) for a zero (0). Generally speaking, you'll see a lot of Os, and 0s should be rare to non-existent.
The ligand queue feature is used in puzzle 2360 for the first time.
The ligand queue borrows its interface from a manual remix. Instead of displaying new positions for a few selected segments, the interface lets you browse a list of molecules. Each molecule is different than the others. The right and left arrow buttons let you navigate through the list.
As in the remix interface, you click "+" and then "+" again to save a molecule for further work. Any molecules you save this way end up in a quicksave slot. Up to eight quicksave slots are available.
Alternately, just closing the ligand queue lets you do further work on the current molecule, skipping the complexity of dealing with the quicksaves.
The ligand queue also has some unique features. Instead of just having a numbered entry like the remix interface, each ligand queue entry also has a "ligand id" using the SMILES format for molecule identification.
Here's what this looks like:
The SMILES string is "N#Cc1ccc(N2CC3CC4CC3C2C4O)c(F)c1". Unfortunately, there's no way to copy and paste that value. Instead, you have to transcribe it by hand. As I have learned the hard way, you have to be careful about mistaking the letter O (for oxygen) for a zero (0). Generally speaking, you'll see a lot of Os, and 0s should be rare to non-existent.
Many online tools also can handle SMILES. This tool at cheminfo.org can generate a schematic molecule diagram from a SMILES string, and also lets you draw the schematic to get the SMILES.
This tool also validates SMILES. This points out a limitation of SMILES: there can be more than one SMILES string for a given molecule.
Here, Foldit used "N#Cc1ccc(N2CC3CC4CC3C2C4O)c(F)c1" as the SMILES string. When I pasted that into the SMILES checker (under "paste a lit [sic] of SMILES on the right", the tool gave the SMILES string as "N#Cc4ccc(N2CC1CC3CC1C2C3O)c(F)c4" (under "SMILES code", on the left). The two diagrams are slightly different. The diagram on the left explicitly identifies the carbon that's triple-bonded to nitrogen. The diagram on the right doesn't explicitly label this carbon atom, but the structure is the same.
The ligand queue feature is used in puzzle 2360 for the first time.
The ligand queue borrows its interface from a manual remix. Instead of displaying new positions for a few selected segments, the interface lets you browse a list of molecules. Each molecule is different than the others. The right and left arrow buttons let you navigate through the list.
As in the remix interface, you click "+" and then "+" again to save a molecule for further work. Any molecules you save this way end up in a quicksave slot. Up to eight quicksave slots are available.
Alternately, just closing the ligand queue lets you do further work on the current molecule, skipping the complexity of dealing with the quicksaves.
The ligand queue also has some unique features. Instead of just having a numbered entry like the remix interface, each ligand queue entry also has a "ligand id" using the SMILES format for molecule identification.
Here's what this looks like:
The SMILES string is "N#Cc1ccc(N2CC3CC4CC3C2C4O)c(F)c1". Unfortunately, there's no way to copy and paste that value. Instead, you have to transcribe it by hand. As I have learned the hard way, you have to be careful about mistaking the letter O (for oxygen) for a zero (0). Generally speaking, you'll see a lot of Os, and 0s should be rare to non-existent.
