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Package Usage: pypi: guacamol

Guacamol: benchmarks for de novo molecular design
7 versions
Latest release: 8 months ago
2 dependent packages
526 downloads last month

View more package details: https://packages.ecosyste.ms/registries/pypi.org/packages/guacamol

View more repository details: https://repos.ecosyste.ms/hosts/GitHub/repositories/BenevolentAI%2Fguacamol

Dependent Repos 17

BenevolentAI/guacamol_baselines
Baselines models for GuacaMol benchmarks
  • ==0.5.4 dockers/requirements.txt
  • ==0.5.4 requirements.txt

Size: 119 MB - Last synced: 3 months ago - Pushed: 3 months ago

Sanofi-Public/IDD-papers-generative-applicability-domains
Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
  • ==0.5.3 guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 guacamol_baselines/requirements.txt

Size: 200 MB - Last synced: 12 months ago - Pushed: 12 months ago

ml-jku/mgenerators-failure-modes
Shows some of the ways molecule generation and optimization can go wrong
  • ==0.5.0 guacamol_baselines/dockers/requirements.txt
  • ==0.5.0 guacamol_baselines/requirements.txt

Size: 136 MB - Last synced: 4 months ago - Pushed: 11 months ago

ibm-research-tokyo/graph_grammar
Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"
  • ==0.5.0 requirements.txt

Size: 123 MB - Last synced: about 1 year ago - Pushed: about 4 years ago

nyu-dl/dl4chem-mgm
  • ==0.5.0 environment.yml

Size: 918 KB - Last synced: about 1 year ago - Pushed: about 2 years ago

kxz18/PS-VAE
  • ==0.5.4 src/requirements.txt

Size: 5.51 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

john-bradshaw/molecule-chef
Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  • ==0.5.0 requirements.txt

Size: 51.5 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

ClinuxMDL/TDC Fork of mims-harvard/TDC
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 65.4 MB - Last synced: 7 months ago - Pushed: over 1 year ago

GT4SD/guacamol_baselines Fork of BenevolentAI/guacamol_baselines
Baselines models for GuacaMol benchmarks
  • ==0.5.4 dockers/requirements.txt

Size: 119 MB - Last synced: 30 days ago - Pushed: about 1 year ago

jannisborn/TDC Fork of mims-harvard/TDC
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 65.3 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

UnixJunkie/guacamol_baselines Fork of BenevolentAI/guacamol_baselines
Baselines models for GuacaMol benchmarks
  • ==0.5.3 dockers/requirements.txt
  • ==0.5.3 requirements.txt

Size: 149 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

mims-harvard/TDC
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 67.6 MB - Last synced: 26 days ago - Pushed: 26 days ago

007gzs/test
  • * requirements.txt

Size: 1.6 MB - Last synced: 5 months ago - Pushed: 5 months ago

Sanofi-Public/IDD-papers-avoiding_failure_modes
Repository for the code associated with the paper Avoiding Failure Modes by Maxime Langevin et al.
  • ==0.5.0 guacamol_baselines/dockers/requirements.txt

Size: 221 MB - Last synced: about 1 year ago - Pushed: over 2 years ago

sebastiandro/gentrl-benchmark
  • ==0.5.0 environment.yml

Size: 36.1 MB - Last synced: 11 months ago - Pushed: about 4 years ago

iktos/simulator-predictor-hacking
  • ==0.5.0 guacamol_baselines/dockers/requirements.txt
  • ==0.5.0 guacamol_baselines/requirements.txt

Size: 124 MB - Last synced: about 2 months ago - Pushed: over 1 year ago

mannyking0711/TDC
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 0 Bytes - Last synced: 11 months ago - Pushed: 11 months ago

SpencerRaw/generative_playground Fork of ZmeiGorynych/generative_playground
A collection of pytorch models and calibration types for generating discrete objects: equations, molecules, etc
  • * requirements.txt

Size: 111 MB - Last synced: about 1 month ago - Pushed: over 4 years ago

asoyemi1/gptchem Fork of kjappelbaum/gptchem
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230209_182516-ft-t24yOKINJbekcMBORKwIpS5C/files/requirements.txt
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230210_033523-ft-t24yOKINJbekcMBORKwIpS5C/files/requirements.txt
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230211_043955-ft-ELdTIxvhC4puGJyiOhMCEaUW/files/requirements.txt
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230211_154851-ft-ELdTIxvhC4puGJyiOhMCEaUW/files/requirements.txt

Size: 147 MB - Last synced: 10 months ago - Pushed: over 1 year ago

jourmore/TDC Fork of mims-harvard/TDC
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 66.1 MB - Last synced: 10 months ago - Pushed: about 2 years ago

Dongcf/TDC Fork of mims-harvard/TDC
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 65.1 MB - Last synced: 10 months ago - Pushed: about 2 years ago

MelchorSanchez/gptchem Fork of kjappelbaum/gptchem
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230209_182516-ft-t24yOKINJbekcMBORKwIpS5C/files/requirements.txt
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230210_033523-ft-t24yOKINJbekcMBORKwIpS5C/files/requirements.txt
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230211_043955-ft-ELdTIxvhC4puGJyiOhMCEaUW/files/requirements.txt
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230211_154851-ft-ELdTIxvhC4puGJyiOhMCEaUW/files/requirements.txt

Size: 148 MB - Last synced: 10 months ago - Pushed: about 1 year ago

limubai404/TDC Fork of mims-harvard/TDC
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 67.1 MB - Last synced: 9 months ago - Pushed: 10 months ago

lyndonlens/askcos_synthesizability Fork of wenhao-gao/askcos_synthesizability
  • ==0.5.1 goal_directed_generation/dockers/requirements.txt
  • ==0.5.1 goal_directed_generation/requirements.txt

Size: 475 MB - Last synced: 9 months ago - Pushed: almost 4 years ago

gwanseum/gptchem Fork of kjappelbaum/gptchem
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230209_182516-ft-t24yOKINJbekcMBORKwIpS5C/files/requirements.txt
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230210_033523-ft-t24yOKINJbekcMBORKwIpS5C/files/requirements.txt
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230211_043955-ft-ELdTIxvhC4puGJyiOhMCEaUW/files/requirements.txt
  • ==0.5.4 experiments/05_inverse/bandgap/biasing/manual/wandb/run-20230211_154851-ft-ELdTIxvhC4puGJyiOhMCEaUW/files/requirements.txt

Size: 150 MB - Last synced: 9 months ago - Pushed: about 1 year ago

peterli3819/dl4chem-mgm Fork of nyu-dl/dl4chem-mgm
  • ==0.5.0 environment.yml

Size: 913 KB - Last synced: 9 months ago - Pushed: almost 3 years ago

abearab/TDC Fork of mims-harvard/TDC
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 21.4 MB - Last synced: 9 days ago - Pushed: 9 days ago

csshirri/TDC Fork of mims-harvard/TDC
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 67.1 MB - Last synced: 8 months ago - Pushed: 9 months ago

alexgcsa/TDC Fork of mims-harvard/TDC
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 examples/generation/docking_generation/guacamol_tdc/guacamol_baselines/requirements.txt

Size: 65.9 MB - Last synced: 8 months ago - Pushed: over 1 year ago

aimclub/GOLEM
Graph Optimiser for Learning and Evolution of Models
  • >=0.5.4 other_requirements/molecules.txt

Size: 22.4 MB - Last synced: 23 days ago - Pushed: 23 days ago

futianfan/guacamol_tdc
tdc leaderboard
  • ==0.5.3 guacamol_baselines/dockers/requirements.txt
  • ==0.5.3 guacamol_baselines/requirements.txt

Size: 2.37 MB - Last synced: about 1 month ago - Pushed: about 3 years ago

hogru/GuacaMolEval
The effect of reference molecules sample size and padding length on the FCD metric value
  • 0.5.5 poetry.lock
  • * pyproject.toml
  • ==0.5.4 requirements.ori.txt

Size: 405 KB - Last synced: 14 days ago - Pushed: 2 months ago

acceleratedscience/Open-AD-Model-Service
  • 0.5.5 openad-model-inference/gt4sd_common/poetry.lock
  • 0.5.5 openad-model-inference/gt4sd_guacamol/poetry.lock
  • 0.5.5 openad-model-inference/gt4sd_inference_all/poetry.lock
  • 0.5.5 openad-model-inference/gt4sd_moler/poetry.lock
  • 0.5.5 openad-model-inference/gt4sd_paccmann/poetry.lock
  • 0.5.5 openad-model-inference/gt4sd_regression/poetry.lock
  • 0.5.5 openad-model-inference/gt4sd_reinvent/poetry.lock
  • 0.5.5 poetry.lock

Size: 7.92 MB - Last synced: 6 days ago - Pushed: 7 days ago

ml-jku/diverse-hits
Code accompanying our paper on diversity-based comparison of goal-directed generators
  • ==0.5.4 optimizers/guacamol_baselines/dockers/requirements.txt
  • ==0.5.4 optimizers/guacamol_baselines/requirements.txt

Size: 236 MB - Last synced: 23 days ago - Pushed: 23 days ago

maxime-langevin/diverse_molecule_generation
  • ==0.5.2 environment.yml
  • ==0.5.4 requirements.txt

Size: 316 MB - Last synced: about 1 month ago - Pushed: about 1 month ago

maxime-langevin/diverse_guacamol_baselines
  • ==0.5.3 dockers/requirements.txt
  • ==0.5.3 requirements.txt

Size: 87.5 MB - Last synced: about 1 month ago - Pushed: 8 months ago

acceleratedscience/generation_inference_service
  • 0.5.5 poetry.lock

Size: 2.35 MB - Last synced: 6 days ago - Pushed: 7 days ago

luhao27/MolImgDiff
  • =0.5.5=pypi_0 requirements.txt

Size: 5.06 MB - Last synced: 14 days ago - Pushed: 14 days ago