Comments (4)
from benchmarksets.
@mkgilson The cyclodextrins have the dH data listed in their respective README documents.
@SaharRohaniZ I believe experimental dH's were not reported for the other sets.
from benchmarksets.
@SaharRohaniZ Niel is probably correct that these were not reported for the other cases, but you're welcome to check the source literature to make sure. If you do find them, you're welcome to report back with them (or better yet submit a pull request) and we could include them.
from benchmarksets.
@mkgilson The cyclodextrins have the dH data listed in their respective README documents.
@SaharRohaniZ I believe experimental dH's were not reported for the other sets.
@nhenriksen dH's are populated for gdcc-set1 but not gdcc-set2. If I find it anywhere I will submit a Pull Request as @davidlmobley suggested. Thanks for your prompt response everyone.
from benchmarksets.
Related Issues (20)
- Add README.md for host-guest inputs; add additional info
- Update text to reflect host-guest sets added in #22 HOT 1
- CD mol2 files coordinates starting in the binding pocket HOT 20
- Add additional supplementary data, perhaps in markdown files? HOT 5
- Get CD benchmarks in? HOT 3
- Provide suitable README files for CB7, GDCC benchmarks
- Provide bound-state starting structures for hosts HOT 5
- Deposit calculated values for provided files when available HOT 5
- Should we use table titles and not numbers in markdown files? HOT 6
- Provide compound ID for all files HOT 5
- Parmed bug affecting cyclodextrin files HOT 6
- Update README.md to reflect how to cite (once discussion is final) HOT 4
- Mixed 1-4 scaling? HOT 2
- Typo in reference for Lysozyme L99A/M102Q - catechol experimental value? HOT 3
- Errors using cyclic host `mol2` files with non-unique atom names HOT 11
- Add machine-readable tables for all the sets HOT 3
- The SDF files for charged compounds aren't listing the formal charges of the atoms HOT 2
- PDB files for BRD4 parameterized systems are missing CONECT records HOT 2
- Include additional data, references
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