hstern2 / amsr
Another Molecular String Representation
☆10Updated 2 weeks ago
Alternatives and similar repositories for amsr:
Users that are interested in amsr are comparing it to the libraries listed below
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- ☆12Updated last year
- ☆20Updated 3 months ago
- ☆29Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- A deep reinforcement learning library for conformer generation.☆18Updated 9 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- ☆12Updated 3 weeks ago
- Synthesis generative model☆36Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆33Updated 8 months ago
- Yet another ML method comparison☆17Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated last month
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- ☆18Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆20Updated 10 months ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 7 months ago
- metallocage construction and binding affinity calculations☆13Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated last month
- Twitter retrosynthesis bot☆12Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 10 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆19Updated last year
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- ☆35Updated last year
- ☆12Updated 6 years ago
- Hierarchical template correction for chemical reactions☆14Updated 5 months ago
- ☆33Updated 10 months ago
- Tautomer ratios in solution☆25Updated 3 years ago