Certain polymerist modules are essentially clones of scripts found in openff/polymer_examples, written by Connor Davel. These scripts would be greatly improved by being made more consistent with the rest of polymerist, in terms of functionality, consistency, and readability. The most obvious of such changes are:
Certain polymerist modules are essentially clones of scripts found in openff/polymer_examples, written by Connor Davel. These scripts would be greatly improved by being made more consistent with the rest of polymerist, in terms of functionality, consistency, and readability. The most obvious of such changes are:
- [ ] monomers..specification : implement support for SDF, RDKit Mol, and SMILES file I/O. Implement limit on replacements for similar environments (via recursive SMARTS)