Difference between revisions of "DOCK GA Development Goals"

Revision as of 10:12, 17 October 2022

Tasks	src	Owner	Complete?
Horizontal pruning issue not catching chemically identical molecules	LEP	no
Fix bug that collapsed atom coordinates	everywhere? nowhere? somewhere.	LEP	YES MUAHAHAHAHA!
Added Delimeter header	conf_gen_ga	LEP	Yes
Fix xover only feature	conf_gen_ga	LEP	Yes
Put in error messages for mut_rate > 1	conf_gen_ga	LEP	Yes
Manual user-defined mutation type	conf_gen_ga	LEP	Yes
Remove check only option	conf_gen_ga	LEP	Yes
Add single molecule evolution in testcase in install dir.	install/test/genetic	LEP	yes
Add leading 0's to xover output filenames	conf_gen_ga.cpp	JDB	no
DNM replacement unable to build list?	conf_gen_ga.cpp	JDB	no
Multi-layer replacement for Amides	conf_gen_ga.cpp	JDB	no
Compute delta slope of fitness score	congen_ga.cpp	BTB	no
slow down molecular evolution so there are less drastic canges between each successive generation	congen_ga.cpp	BTB	no
bring in new parents (e.g. from a pool of molecules) based on convergence	confgen_ga.cpp	BTB	no
user defined point vs on-the-fly convergence	confgen_ga.cpp	BTB	no

tanimoto coefficient percent change - might be inaccurate due to tan coef behavior
Rotatable bond changes
Number of aromatic rings
-xover (guided based on score) - Good v Good ; Bad v Good ; Bad v Bad THIS
nonexhaustive xover (pick subset of xover based on probability)
nonexhaustive xover for each pair of parents - have a set number of bonds for xover
2-3 point xover at once
adaptive maintenance ensemble based on ensemble convergence THIS
Mutations-
1. adaptive mutation rate THIS
2. pick location of mutation based on something
3. pick mutation type based on behavior of ensemble
4. molecules too large boost deletion
5. molecules too small, add more groups
6. change ...boost replace/sub
7. mutation type selection based on probability vs ensemble
8. complete x # y mutation so far so less prevalent etc
9. 3 layer subs do no work so don't do them
10. replace > 1 segment
fitness-
1. turn on and off niching adaptive/extinction
2. reduce boost of fragments and all poor mols with niching
3. pareto/mulitobjective ga
selection-
1. metropolis selection for tournament/roulette
2. adaptive keep #p and #o
extinction-
1. user defined point vs on-the-fly convergence THIS
stop-
1. convergence
which molecules are best-
1. best first pruning - now uses descriptor score even if niching ned to delta to fitness/niching when used
2. geometric diversity using Hingarian and Tan pruning
Determine whether the dummy vdw file is necessary for all DN (including GA) or just DN.

@@ Line 34: / Line 34: @@
 | bring in new parents (e.g. from a pool of molecules) based on convergence || confgen_ga.cpp || BTB || no
 |-
-| user defined point vs on-the-fly convergence || confgen_ga.cpp || BTBT || no
+| user defined point vs on-the-fly convergence || confgen_ga.cpp || BTB || no
 |-