Dependents of selfies

45 dependents

Package	Description	Downloads/month
datamol	Molecular Processing Made Easy.	60K
exmol	Counterfactual generation with STONED SELFIES	19K
decimer	DECIMER Image Transformer is a deep-learning-based tool designed for automated r...	7K
depthcharge-ms	A deep learning toolkit for mass spectrometry	4K
trill-proteins	Sandbox for Computational Protein Design	2K
fpembed	Generalized fingerprint embedding library	1K
pytoda	pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.githu...	1K
hnn-utils	Various utilities used throughout my research	1K
coremof-tools	A Python Package used for CoRE MOF Database	1K
chemtsv2	Refined and extended version of ChemTS	1K
dmol-book	Deep learning for molecules and materials book	919
chembfn-webui	A web-based UI to host ChemBFN generative models and visualise the generated mol...	886
schemist	Organizing and processing tables of chemical structures.	805
tyche-core	Lightweight SMILES randomization using SELFIES-based molecular graph traversal.	796
tyche-tools	Extended cheminformatics toolkit: median molecules, chemical subspace enumeratio...	774
molalkit	Benchmark for molecular active learning.	754
peplink	Peptide <-> SMILES utilities for monomer peptides with non-canonical residues, t...	721
massspecgym	MassSpecGym: A benchmark for the discovery and identification of molecules	561
powernovo2	Generative Flow-Based Deep Learning for De Novo Peptide Sequencing	521
maldi-nn	Deep learning tools and models for MALDI-TOF mass spectra analysis	512
protein-design	Python tools for protein design	394
cascadia	Transformer deep learning model for de novo sequencing of data-independent acqui...	330
chempleter	Chempleter is a lightweight generative model to predict syntactically valid exte...	322
polyatomic-complexes		276
coreason-prism	coreason-prism	264
gptchem	Use GPT-3 to solve chemistry problems	254
craft-mol	CRAFT: Consistent Representational Fusion of Three Molecular Modalities.	243
smiles-rnn	Repository for SMILES-based RNNs for reinforcement learning-based de novo molecu...	236
transformer-dia	Transformer-based de novo peptide sequencing for data-independent acquisition ma...	224
drugs	https://pypi.org/project/drugs/	223
poli-core	A library of discrete objectives	222
diffnovo	DiffNovo: A Transformer-Diffusion Model for De Novo Peptide Sequencing	208
transdia	Transformer-based de novo peptide sequencing for data-independent acquisition ma...	191
moltransformer	A python package for the paper: MolGen-Transformer: A molecule language model fo...	185
astrochem-ml	Cheminformatics tools for astrochemistry	170
chembed	Variational AutoEncoder for learning embeddings of molecules in a chemistry-awar...	142
diffnovo-dia	Transformer-diffusion de novo peptide sequencing for data-independent acquisitio...	139
molsol	A k-deep ensemble model to predict solubility	124
molzip	The gzip classification method implemented for molecule classification.	117
poli-base	poli, a library of discrete objective functions	80
d3tales-api	API for parsing, database connection, and property calculations for D3taLES proj...	75
intermediate-generator	A molecular intermediate generator for relative binding free energy calculations	73
molecular-string-renderer	A python utility for rendering 2D molecular graph images given a string represen...	59
moldev	A k-deep ensemble model to predict solubility	55
polygraphpy	A package for polymer graph-based property prediction and generative design.	1