Search results

Include additional data, references

Status: Open.

#72 In MobleyLab/benchmarksets;

· davidlmobley opened on Sep 23, 2020

The SDF files for charged compounds aren't listing the formal charges of the atoms

Status: Open.

#68 In MobleyLab/benchmarksets;

· guoweiqi opened on May 28, 2019

Add machine-readable tables for all the sets

Status: Open.

#67 In MobleyLab/benchmarksets;

· slochower opened on Mar 7, 2018

Mixed 1-4 scaling?

Status: Open.

#62 In MobleyLab/benchmarksets;

· davidlmobley opened on Nov 17, 2017

Parmed bug affecting cyclodextrin files

Status: Open.

#60 In MobleyLab/benchmarksets;

· andrrizzi opened on Sep 20, 2017

Provide compound ID for all files

Status: Open.

#55 In MobleyLab/benchmarksets;

· davidlmobley opened on Aug 25, 2017

Should we use table titles and not numbers in markdown files?

Status: Open.

#54 In MobleyLab/benchmarksets;

· davidlmobley opened on Aug 25, 2017

Deposit calculated values for provided files when available

Status: Open.

#53 In MobleyLab/benchmarksets;

· davidlmobley opened on Aug 25, 2017

Provide bound-state starting structures for hosts

Status: Open.

#50 In MobleyLab/benchmarksets;

· davidlmobley opened on Aug 22, 2017

Provide suitable README files for CB7, GDCC benchmarks

Status: Open.

#49 In MobleyLab/benchmarksets;

· davidlmobley opened on Aug 22, 2017

Add additional supplementary data, perhaps in markdown files?

Status: Open.

#42 In MobleyLab/benchmarksets;

· davidlmobley opened on Aug 2, 2017

CD mol2 files coordinates starting in the binding pocket

Status: Open.

#41 In MobleyLab/benchmarksets;

· andrrizzi opened on Jul 31, 2017