Hao-Wei Pang

### Bug Description Sampled molecule made from a node that needs to be in ring is not in ring. See PR #2232 for details. ### How To Reproduce Run Bimolec...

Minor: Update group attribute name to py3

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### Motivation or Problem 1. hasWildCards should be has_wildcards 2. standardize_atomtype() function throws attribute error because Group() doesn't have has_wildcards attribute. It really should be a checking done on the...

`substitute` doesn't substitute `x*z` in `x*z*k`?

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I expect `substitute` to substitute the x*z in x*z*k, but it doesn't? Is there a workaround? I'm using version 0.19.7. Here's a minimal working example: ``` using SymbolicUtils @syms x...

Simplify not working for simple cases

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I would expect the simplify function could simplify `x*y-x*z` to `x*(y - z)` as it does for `x*y+x*z` to `x*(y + z)`, but currently the simplify function returns `x*y -...

V2: Improve saving and using of input scalers and output scalers

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## Description Currently, the losses of training and validation sets are calculated using the scaled values. Then, the scaler is appended to the `loc` and `scale` attribute under `RegressionFFN` to...

V2: consolidate `--checkpoint` CLI

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## Description Consolidating the `--checkpoint-dir`, `--checkpoint-path`, and `--checpoint-paths` into `--checkpoint`. Currently, I just remove `--checkpoint-dir` and `--checkpoint-path`. ## Questions - `--checkpoint` is not currently used anywhere in `train.py`. Is `--checkpoint`...

## Description This PR aims to alternate the current loading mechanism for {atom,bond} features and atom descriptors to allow these for multicomponent. This PR depends on https://github.com/chemprop/chemprop/pull/635. ## Example /...

**Describe the bug** At https://github.com/chemprop/chemprop/blob/v2/dev/chemprop/cli/train.py#L495, `args.smiles_columns` is used as the columns for the `Dataframe` to save the smiles splits. However, the smiles saved can also correspond to `args.reaction_columns`.

**Notes** Currently the input scalers and output scaler are saved in the model file, but not the checkpoint file. We need them to resume training.

Improve isodesmic and add element balance constraints

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### Motivation or Problem Add Mark's isodesmic efforts and add element balance constraints. ### Description of Changes This PR adds two parts: (1) attempting to add @amarkpayne 's isodesmic efforts...