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FragPELE 2.0.0
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@carlesperez94 carlesperez94 released this 22 Nov 16:50
· 229 commits to master since this release
2.0.0
b226470

FragPELE 2.0

A new version of FragPELE is now available! We have done a lot of work to improve our ligand growing method and make it more suitable to be used in accordance with the real needs of the drug design market.

Major changes

  • Force field parameters computation while growing. New parameters and equations applied.
  • Growing onto heavy atoms: H not required anymore. More info #20
  • Growing through BOND-LIKE selection. More info also in #20
  • Fragments can be coupled through double and triple bonding. For more info #27
  • More sampling options after growing: Explorative and personalized mode available. More info #18
  • Backtracking of snapshots and connectivity: videos. Info: #31 #32

You will find all the information about how to use the new implementations in the documentation.

Minor changes

  • Clash threshold now is a variable argument. More info in #10
  • Distance of newly created bonds is corrected accordingly with its atom type. For more info: #21
  • Some folders have changed their names: "equilibration" simulation now is the "sampling" simulation.
  • The documentation includes more info, such as the analysis tools.
  • An automatic analysis is performed after the simulation, generating different CSV files with all the information for each sampling simulation. Additionally, the FragPELE score for each fragment is computed in a summary TSV file.

Bugs solved

  • Terminal amides now won't change from cis to trans and vice-versa. #11
  • Sometimes the instruction to select a specific H could be ignored. Now, this won't happen. #17

If you feel a special interest in all the changes performed, I strongly recommend you to read the closed issues section.

Greetings,

Carles Perez

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