Jiannan Liu

Data issue: CAS# 16949-15-8

2

Hi, It looks like the data for CAS# 16949-15-8 is not correct. As [this](http://www.commonchemistry.org/ChemicalDetail.aspx?ref=16949-15-8) shows, CAS# 16949-15-8 is LiBH4, but I got the following output. It looks like the hydrogens...

Avoid default global context initialization before session options are provided.

8

Try to ensure only a single context is created per process. For example, in multi-GPU environment, the default context tries to use all the GPU. Limiting GPU usage by remapping...

SavedModel

19

Hi, Thank you very much for your convenient wrapper class. I would like to introduce SavedModel class to import the SavedModel v2. I also add a testcase, also serving as...

cppflow2: Discussions of SavedModel API in TF2

1

This issue serves as a shared note to track the status of SavedModel C API in TF 2.0, and also for discussions on possible implementations in cppflow2. The original RFC...

WIP: Cppflow2 savedmodel

1

This PR implements the experimental SavedModel API in TF v2. As of writing, libtensorflow must be built manually from master (v2.4 development) branch with instructions in #50 if one wants...

cppflow2: declare `inline` for header only implementation

9

As #73 suggested, non-template function definition in header needs to be declared as `inline` to avoid ODR violation. This requires changes in both the auto-generated header and the manually written...

The new rdkit 2020.03 has stricter bond checks (maybe incorrect) and [the code to merge molecules](https://github.com/connorcoley/rdchiral/blob/246e17133f70565b851fa3fbb10152dc2afa884a/rdchiral/main.py#L259) fails and gives the following error. A temporary workaround is to use ReplaceBond() instead...

Chiral centers more than one bond away from reaction centers

1

This testing was done with commit 246e171 (current master head), python 3.8 and rdkit 2020.03.4 (conda-forge). Below is a reaction from USPTO, PatentNumber US03956392. The current code may produce inconsistent...

npm install fails in the vault

5

### Please agree to the following - [X] I have searched [existing issues](https://github.com/cryptomator/cryptomator/issues?q=) for duplicates - [X] I agree to follow this project's [Code of Conduct](https://github.com/cryptomator/cryptomator/blob/develop/.github/CODE_OF_CONDUCT.md) ### Summary Running npm...