| RDKit | |
| Pros | Very versatile and has numerous options in addition |
| to purely conformational analysis | |
| Easy to automatize and include in workflows | |
| Multiple possible modifications (cutoffs, atomic | |
| charges, conformer generation method, | |
| symmetry, etc.) | |
| Cons | It is a library, not software per se, so it has to be |
| scripted from scratch | |
| Learning curve more elevated than the rest |